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### PHENIX: Phaser 2.8.2 ###
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User: alexandradeaconescu
Run time: Wed Mar 13 16:36:56 2019
Version: 2.8.2
Release Date: Tue Sep 11 23:43:46 2018 (svn 8390) (git 7416, c8943d3... )
If you use this software please cite:
"Phaser Crystallographic Software"
A.J. McCoy, R.W. Grosse-Kunstleve, P.D. Adams, M.D. Winn, L.C. Storoni & R.J. Read
J. Appl. Cryst. (2007). 40, 658-674
PDF
******************************************************************************************
*** Phaser Module: PREPROCESSOR 2.8.2 ***
******************************************************************************************
CELL 87.487 214.254 95.92 90 99.692 90
COMPOSITION BY ASU
COMPOSITION PROTEIN MW 140000 NUM 2
ELLG HIRES ON
ENSEMBLE FebMap HKLIN &
"/Users/alexandradeaconescu/Documents/DataProcessing/phenix/pAD6DNA/cut_out_density_60/pAD6DNA_cut_out_density_60.mtz" &
F = FWT PHI = PHWT EXTENT 80 112 150 RMS 4 CENTRE 150 150 144 PROTEIN MW 0.9 NUCLEIC MW 0.1
ENSEMBLE FebMap ESTIMATOR oeffner
HKLOUT ON
INFORMATION OFF
KEYWORDS OFF
LABIN I = I SIGI = SIGI
MACMR PROTOCOL CUSTOM
MACMR ROT ON TRA ON BFAC ON VRMS ON CELL ON OFAC ON LAST ON SIGROT 0 SIGTRA 0 NCYCLE 50 MINIMIZER BFGS
PEAKS ROT SELECT PERCENT CUTOFF 75
PEAKS TRA SELECT PERCENT CUTOFF 75
PURGE ROT PERCENT 75
PURGE TRA PERCENT 75
PURGE RNP PERCENT 75
RESHARPEN PERCENTAGE 100
RESOLUTION HIGH 7.5
RESOLUTION AUTO HIGH 7.5
ROOT "pAD6DNA_phaser"
SEARCH ENSEMBLE FebMap
SEARCH ENSEMBLE FebMap
SGALT BASE P 2yb
SOLPAR SIGA FSOL 0.300 BSOL 501.605
SOLPAR BULK USE OFF
SPACEGROUP P 1 21 1
TITLE search for two molecules
TNCS RLIST ADD ON
XYZOUT ON
CPU Time: 0 days 0 hrs 0 mins 0.02 secs ( 0.02 secs)
Finished: Wed Mar 13 16:36:56 2019
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*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.8.2 ***
******************************************************************************************
** Steps:
** Cell Content Analysis
** Anisotropy correction
** Translational NCS correction
** Rotation Function
** Translation Function
** Packing
** Refinement
** Final Refinement (if data higher resolution than search resolution)
** Number of search ensembles = 2
** Search Method: FAST
** Input Search Order:
** #1 FebMap
** #2 FebMap
** Automatic (best predicted) search order WILL be used
CPU Time: 0 days 0 hrs 0 mins 0.04 secs ( 0.04 secs)
Finished: Wed Mar 13 16:36:56 2019
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*** Phaser Module: CELL CONTENT ANALYSIS 2.8.2 ***
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Space-Group Name (Hall Symbol): P 1 21 1 ( P 2yb)
Space-Group Number: 4
Unit Cell: 87.49 214.25 95.92 90.00 99.69 90.00
--------------------
SPACE GROUP ANALYSIS
--------------------
Input Space Group: P 1 21 1
(a) Space groups derived by translation (screw) symmetry
--------------------------------------------------------
Z Space Group Hall Symbol
----
2 P 1 21 1 P 2yb
P 1 2 1 P 2y
----
(b) Subgroups of space group for perfect twinning expansions
------------------------------------------------------------
R: Reindexing operation required (*)
Only subgroups related by rotational symmetry are reported
Z Space Group R Hall Symbol
----
1 P 1 P 1
---
2 P 1 21 1 P 2yb
P 1 2 1 P 2y
----
Composition is of type: PROTEIN
MW to which Matthews applies: 280000
Resolution for Matthews calculation: 3.95
Z MW VM % solvent rel. freq.
1 280000 3.16 61.14 1.000 <== most probable
2 560000 1.58 22.27 0.018
Z is the number of multiples of the total composition
In most cases the most probable Z value should be 1
If it is not 1, you may need to consider other compositions
Histogram of relative frequencies of VM values
----------------------------------------------
Frequency of most common VM value normalized to 1
VM values plotted in increments of 1/VM (0.02)
<--- relative frequency --->
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
| | | | | | | | | | |
10.00 -
8.33 -
7.14 -
6.25 -
5.56 -
5.00 -
4.55 --
4.17 --
3.85 ----
3.57 ------
3.33 ----------
3.12 *************** (COMPOSITION*1)
2.94 ---------------------
2.78 ----------------------------
2.63 -----------------------------------
2.50 -------------------------------------------
2.38 ------------------------------------------------
2.27 --------------------------------------------------
2.17 ------------------------------------------------
2.08 -----------------------------------------
2.00 ------------------------------
1.92 -------------------
1.85 ----------
1.79 -----
1.72 --
1.67 -
1.61 -
1.56 * (COMPOSITION*2)
1.52 -
1.47 -
1.43 -
1.39 -
1.35 -
1.32 -
1.28 -
1.25 -
Most probable VM for resolution = 2.27337
Most probable MW of protein in asu for resolution = 389797
CPU Time: 0 days 0 hrs 0 mins 0.08 secs ( 0.08 secs)
Finished: Wed Mar 13 16:36:56 2019
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*** Phaser Module: ANISOTROPY CORRECTION 2.8.2 ***
******************************************************************************************
------------------------------
DATA FOR ANISOTROPY CORRECTION
------------------------------
Resolution of All Data (Number): 3.95 47.28 (30518)
Resolution of Selected Data (Number): 3.95 47.28 (30491)
Outlier Rejection
-----------------
There were 2 reflections of 30518 (0.0066%) rejected as outliers
- outliers with a Wilson probability less than 1e-06
- measurements expected to contain fewer than 0.01 bits of information
H K L reso Eo^2 sigma probability wilson low-info
-5 6 7 11.06 14.363 0.413 6.297e-07 true false
0 6 0 35.71 17.255 0.595 3.831e-08 true false
---------------------
ANISOTROPY CORRECTION
---------------------
Protocol cycle #1 of 3
Refinement protocol for this macrocycle:
BIN SCALES: REFINE
ANISOTROPY: REFINE
SOLVENT K: FIX
SOLVENT B: FIX
Protocol cycle #2 of 3
Refinement protocol for this macrocycle:
BIN SCALES: REFINE
ANISOTROPY: REFINE
SOLVENT K: FIX
SOLVENT B: FIX
Protocol cycle #3 of 3
Refinement protocol for this macrocycle:
BIN SCALES: REFINE
ANISOTROPY: REFINE
SOLVENT K: FIX
SOLVENT B: FIX
Outlier Rejection
-----------------
There were 2 reflections of 30518 (0.0066%) rejected as outliers
- outliers with a Wilson probability less than 1e-06
- measurements expected to contain fewer than 0.01 bits of information
H K L reso Eo^2 sigma probability wilson low-info
-5 6 7 11.06 14.363 0.413 6.297e-07 true false
0 6 0 35.71 17.255 0.595 3.831e-08 true false
Performing Optimization...
Done
--- Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-151293.601 -150539.140 754.460
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
14.027 0.0000 1.0000 0.0000
10.518 -0.2025 0.0000 0.9793
-24.545 0.9793 0.0000 0.2025
Anisotropic deltaB (i.e. range of principal components): 38.571
Outlier Rejection
-----------------
No reflections are outliers
Performing Optimization...
Done
--- Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-150570.257 -150569.740 0.517
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
14.034 0.0000 1.0000 0.0000
10.507 -0.2021 0.0000 0.9794
-24.542 0.9794 0.0000 0.2021
Anisotropic deltaB (i.e. range of principal components): 38.576
Outlier Rejection
-----------------
No reflections are outliers
Performing Optimization...
Done
--- Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-150569.740 -150569.740 0.000
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
14.035 0.0000 1.0000 0.0000
10.507 -0.2021 0.0000 0.9794
-24.542 0.9794 0.0000 0.2021
Anisotropic deltaB (i.e. range of principal components): 38.576
Outlier Rejection
-----------------
No reflections are outliers
Refined Anisotropy Parameters
-----------------------------
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
14.035 0.0000 1.0000 0.0000
10.507 -0.2021 0.0000 0.9794
-24.542 0.9794 0.0000 0.2021
Anisotropic deltaB (i.e. range of principal components): 38.576
--------------
ABSOLUTE SCALE
--------------
Scale factor to put input Fs on absolute scale
Wilson Scale: 56.3534
Wilson B-factor: 142.938
--------------------------------
DATA AFTER ANISOTROPY CORRECTION
--------------------------------
Resolution of All Data (Number): 3.95 47.28 (30518)
Resolution of Selected Data (Number): 3.95 47.28 (30493)
Outlier Rejection
-----------------
No reflections are outliers
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 0 mins 8.13 secs ( 8.13 secs)
Finished: Wed Mar 13 16:37:04 2019
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*** Phaser Module: TRANSLATIONAL NON-CRYSTALLOGRAPHIC SYMMETRY 2.8.2 ***
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Unit Cell: 87.49 214.25 95.92 90.00 99.69 90.00
---------------------
MAXIMUM NMOL ANALYSIS
---------------------
Stoichiometry of search components:
"FebMap"
Molecular weight of components: 1
Volume of asymmetric unit: 886152
Packing to solvent content: 20%
Maximum automatic NMOL number: 576359
-------------------------------------
DATA FOR TRANSLATIONAL NCS CORRECTION
-------------------------------------
Resolution of All Data (Number): 3.95 47.28 (30518)
Resolution of Selected Data (Number): 3.95 47.28 (30491)
Outlier Rejection
-----------------
There were 2 reflections of 30518 (0.0066%) rejected as outliers
- outliers with a Wilson probability less than 1e-06
- measurements expected to contain fewer than 0.01 bits of information
H K L reso Eo^2 sigma probability wilson low-info
-5 6 7 11.06 14.363 0.413 6.297e-07 true false
0 6 0 35.71 17.255 0.595 3.831e-08 true false
Weighted Intensity Moments for Data
-----------------------------------
Inverse variance-weighted 2nd Moment = /^2 == /^2
Untwinned Perfect Twin
2nd Moment Centric: 3.0 2.0
2nd Moment Acentric: 2.0 1.5
Measured
2nd Moment Centric: 2.70
2nd Moment Acentric: 2.28
Resolution for Twin Analysis (85% I/SIGI > 3): 3.95A (HiRes= 3.95A)
---------------------
ANISOTROPY CORRECTION
---------------------
Weighted Intensity Moments after Anisotropy Correction
------------------------------------------------------
Inverse variance-weighted 2nd Moment = /^2 == /^2
Untwinned Perfect Twin
2nd Moment Centric: 3.0 2.0
2nd Moment Acentric: 2.0 1.5
Measured
2nd Moment Centric: 2.57
2nd Moment Acentric: 2.21
Resolution for Twin Analysis (85% I/SIGI > 3): 3.95A (HiRes= 3.95A)
-----------------
TRANSLATIONAL NCS
-----------------
tNCS vector not set
Space Group (without translational symmetry):P 1 2 1
Patterson Symmetry: P 1 2/m 1
Resolution of All Data (Number): 3.95 47.28 (30518)
Resolution of Patterson (Number): 5.00 10.00 (13183)
Raw Patterson Peaks Table
-------------------------
Sorted by Height
Height Vector
100.0%: FRAC -0.0000 +0.0000 -0.0000 (ORTH -0.0 0.0 -0.0)
Patterson Top (All) = 9.23%
There were 576 peaks
Patterson Top (Non-origin) = 4.32%
Patterson Origin Vector Distance = 15
There were 568 non-origin peaks
Patterson Top (Cutoff) = 0.00%
Patterson cutoff = 20%
There were 0 non-origin peaks over cutoff
Patterson Top (Large Cell) = 0.00%
Unit Cell dimension was not smaller than origin Patterson vector distance
There were 0 non-origin and large cell peaks over cutoff
Patterson Top (Analysis) = 0.00%
Peaks within minimum Patterson vector distance of one another were deleted
There were 0 widely separated non-origin peaks over cutoff
There were no interesting non-origin Patterson peaks
No tNCS found in Patterson
--------
TWINNING
--------
tNCS/Twin Detection Table
-------------------------
-Second Moments- --P-values--
Centric Acentric untwinned twin frac < 5%
Theoretical for untwinned 3.00 2.00
including measurement error 3.49 2.35
Theoretical for perfect twin 2.00 1.50
Initial (data as input) 2.70 2.28+/-0.028 1 1
After Anisotropy Correction 2.57 2.21+/-0.029 1 1
After Anisotropy and tNCS ---n/a---
P-value < 0.01 for < 5% twinned is considered worth investigating
Resolution for Twin Analysis (85% I/SIGI > 3): 3.95A (HiRes= 3.95A)
---------------------------------------
DATA AFTER TRANSLATIONAL NCS CORRECTION
---------------------------------------
Resolution of All Data (Number): 3.95 47.28 (30518)
Resolution of Selected Data (Number): 3.95 47.28 (30493)
Outlier Rejection
-----------------
No reflections are outliers
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 0 mins 10.52 secs ( 10.52 secs)
Finished: Wed Mar 13 16:37:07 2019
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*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.8.2 ***
******************************************************************************************
** Z-score test for definite solution is ON
** Z-score test for stopping search is OFF
** Deep search is ON
CPU Time: 0 days 0 hrs 0 mins 10.53 secs ( 10.53 secs)
Finished: Wed Mar 13 16:37:07 2019
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*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.8.2 ***
******************************************************************************************
Composition Table
-----------------
Total Scattering = 913019
Search occupancy factor = 1 (default)
Ensemble Frac.Scat. (Search Frac.Scat.)
FebMap 0.00% 0.00%
** Composition not increased
CPU Time: 0 days 0 hrs 0 mins 10.53 secs ( 10.53 secs)
Finished: Wed Mar 13 16:37:07 2019
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*** Phaser Module: EXPERIMENTAL ERROR CORRECTION PREPARATION 2.8.2 ***
******************************************************************************************
-----------------
TRANSLATIONAL NCS
-----------------
tNCS not present
-----------------------------
EXPERIMENTAL ERROR CORRECTION
-----------------------------
Calculate Luzzati D factors accounting for observational error...
Data have been provided as raw intensities
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 0 mins 11.92 secs ( 11.92 secs)
Finished: Wed Mar 13 16:37:08 2019
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*** Phaser Module: EXPECTED LLG OF ENSEMBLES 2.8.2 ***
******************************************************************************************
-----------------
TRANSLATIONAL NCS
-----------------
tNCS not present
Resolution of Data (Selected): 3.950 (3.95002)
Number of Reflections (Selected): 30518 (30493)
eLLG Target: 225
----------
ENSEMBLING
----------
Ensemble: FebMap
----------------
MAP file # 1: pAD6DNA_cut_out_density_60.mtz
This file contains 1 model
The input RmsD of model #1 with respect to the real structure is 4.000
Guide to eLLG values
---------------------
eLLG Top solution correct?
<25 -no
25-36 -unlikely
36-49 -possibly
49-64 -probably
>64 -yes
-----------------
POLY-ALANINE ELLG
-----------------
Resolution = 3.95002
Default RMSD = 0.1 0.2 0.4 0.8 1.6 3.2
Minimum solvent = 20%
Maximum number of polyalanine residues = 3231 (-full-)
Alanine residues for eLLG target = 604
Table of Alanine Residues for eLLG Target
-----------------------------------------
---RMSD---
eLLG-target | 0.10 0.20 0.40 0.80 1.60 3.20
225 | 604 612 647 797 1540 -full-
196 | 563 571 604 744 1437 -full-
169 | 523 531 561 691 1335 -full-
144 | 483 490 518 638 1232 -full-
121 | 443 449 474 585 1129 -full-
100 | 402 408 431 531 1027 -full-
81 | 362 367 388 478 924 3064
64 | 322 326 345 425 821 2723
49 | 281 285 302 372 718 2383
36 | 241 245 259 319 616 2042
25 | 201 204 215 265 513 1702
16 | 161 163 172 212 410 1361
9 | 120 122 129 159 308 1021
4 | 80 81 86 106 205 680
1 | 40 40 43 53 102 340
--------------
MONOMERIC ELLG
--------------
Expected LLG (eLLG)
-------------------
eLLG: eLLG of ensemble alone
eLLG RMSD frac-scat Ensemble
0.00000 4.000 0.00000 FebMap
Resolution for eLLG target
--------------------------
eLLG-reso: Resolution to achieve target eLLG (225)
eLLG-reso Ensemble
> 3.95(all) FebMap
Resolution for eLLG target: data collection
-------------------------------------------
eLLG-reso: Resolution to achieve target eLLG (225) with perfect data
eLLG-reso Ensemble
>1.2A FebMap
------------------------------------------------------------------------------------------
Advisory:
eLLG indicates that placement of a single copy of ensemble "FebMap" will be very difficult
------------------------------------------------------------------------------------------
Expected LLG (eLLG): Chains
---------------------------
eLLG: eLLG of chain alone
eLLG RMSD frac-scat chain Ensemble
Resolution for eLLG target: Chains
----------------------------------
eLLG-reso: Resolution to achieve target eLLG (225)
eLLG-reso chain Ensemble
--------------------
HOMO-OLIGOMERIC ELLG
--------------------
Number of copies for eLLG target
--------------------------------
eLLG-target RMSD frac-scat-known frac-scat num-copies Ensemble
225 4.000 1.00000 1.00000 276727 FebMap
CPU Time: 0 days 0 hrs 1 mins 32.45 secs ( 92.45 secs)
Finished: Wed Mar 13 16:38:29 2019
******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.8.2 ***
******************************************************************************************
** Search Order (next search *) (placed +):
** #1 FebMap *
** #2 FebMap
CPU Time: 0 days 0 hrs 1 mins 32.46 secs ( 92.46 secs)
Finished: Wed Mar 13 16:38:29 2019
******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT ROTATION FUNCTION 2.8.2 ***
******************************************************************************************
-----------------
TRANSLATIONAL NCS
-----------------
tNCS not present
--------------------------
DATA FOR ROTATION FUNCTION
--------------------------
High resolution limit imposed by Maps = 7.77
High resolution limit input = 7.77
Outlier Rejection
-----------------
No reflections are outliers
Resolution of All Data (Number): 3.95 47.28 (30518)
Resolution of Selected Data (Number): 7.50 47.28 (4503)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (4280)
- half number of centrics (223/2)
= -4391
With correction for SigF,
Wilson log(likelihood) = -4456.78
----------
ENSEMBLING
----------
Ensemble Generation: FebMap
---------------------------
MAP file: pAD6DNA_cut_out_density_60.mtz
Map LABIN F = FWT PHI = PHWT
Ensemble configured to resolution 7.77
Ensemble Generation
-------------------
Resolution of Ensembles: 7.76894
Scat% Radius Model# Rel-B RMS DRMS VRMS Ensemble
0.0 57.0 1 0.0 4.000 0.000 4.000 FebMap
-----------------
ROTATION FUNCTION
-----------------
Elmn for Search Ensemble
Elmn Calculation for Search Ensemble
0% 100%
|================================================================================| DONE
Target Function: FAST LERF1
-------------------------
ROTATION FUNCTION #1 OF 1
-------------------------
Search Ensemble: FebMap
Sampling: 3.91 degrees
Spherical Harmonics
-------------------
Elmn for Data
Elmn Calculation for Data
0% 100%
|==============================================================================| DONE
Scanning the Range of Beta Angles
---------------------------------
Clmn Calculation
0% 100%
|================================================| DONE
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
Also store peaks over 52.5% of top
There were 2304 sites over 52.5% of top
2304 peaks selected
The sites over 52.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 263.5 75.4 343.0 100.000 4.47
2 262.8 75.7 341.1 93.863 4.20
3 264.2 75.1 344.9 90.816 4.06
#Sites = 2304: output truncated to 3 sites
Top 2304 rotations before clustering will be rescored
Calculating Likelihood for RF #1 of 1
0% 100%
|================================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Generating Statistics for RF #1 of 1
0% 100%
|========================================================================| DONE
Highest Score (Z-score): 439.475 ( 4.80)
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
Also store peaks over 60% of top
There were 125 sites over 60% of top
The sites over 60% are:
# Euler1 Euler2 Euler3 LLG Z-score Split #Group FSS-this-ang/FSS-top
1 256.2 32.1 88.6 439.48 4.80 0.0 1 68.312/ 68.312
283.8 147.9 268.6
2 111.4 61.4 240.3 439.48 4.76 90.4 1 53.800/ 53.800
68.6 118.6 60.3
3 121.1 72.7 230.7 439.48 4.52 99.0 3 61.367/ 61.367
58.9 107.3 50.7
#SITES = 125: OUTPUT TRUNCATED TO 3 SITES
Rotation Function Results
Top1: ENSEMBLE FebMap EULER 256.222 32.110 88.645 RF=439.5 RFZ=4.80
Rotation Function Table: FebMap
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 439.48 4.80 439.48 4.76 439.48 4.52
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 75%
Top RF = 439.475
Purge RF mean = 439.475
Number of sets stored before final selection = 1
Number of solutions stored before final selection = 125
Number of sets stored (deleted) after final selection = 1 (0)
Number of solutions stored (deleted) after final selection = 125 (0)
Percent used for purge = 60.000%
Includes deep search down percent = 15%
Number of solutions stored above (below) deep threshold = 32 (93)
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*) Deep: Start Final Deleted Set (*)
1 32 32 - 125 125 -
ALL 32 32 125 125
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 1 mins 56.67 secs ( 116.67 secs)
Finished: Wed Mar 13 16:38:53 2019
******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT TRANSLATION FUNCTION 2.8.2 ***
******************************************************************************************
-----------------
TRANSLATIONAL NCS
-----------------
tNCS not present
-----------------------------
DATA FOR TRANSLATION FUNCTION
-----------------------------
High Resolution Limit imposed by Maps = 7.77
Outlier Rejection
-----------------
No reflections are outliers
Resolution of All Data (Number): 3.95 47.28 (30518)
Resolution of Selected Data (Number): 7.77 47.28 (4039)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (3830)
- half number of centrics (209/2)
= -3934
With correction for SigF,
Wilson log(likelihood) = -4017.3
------------------------
ALTERNATIVE SPACE GROUPS
------------------------
Space Group(s) to be tested:
P 1 21 1
----------
ENSEMBLING
----------
Ensemble Generation
-------------------
Resolution of Ensembles: 7.76894
Scat% Radius Model# Rel-B RMS DRMS VRMS Ensemble
0.0 57.0 1 0.0 4.000 0.000 4.000 FebMap
Trace Generation: FebMap
------------------------
This trace is from a map
Performing Map FFT...
Done
------------------------------------------------------------------------------------------
UNHANDLED ERROR: Program internal error in source file TraceMol.cc (line 229)
*** Consistency check (wang_mask.size()) failed. ***
Please email this log file with some supporting information and data to
cimr-phaser@lists.cam.ac.uk
------------------------------------------------------------------------------------------
--------------------
EXIT STATUS: FAILURE
--------------------
CPU Time: 0 days 0 hrs 1 mins 58.85 secs ( 118.85 secs)
Finished: Wed Mar 13 16:38:55 2019