Hi:

We noticed that in some of our refinements, real space refinement was performed even though we chose not to do this.

I tried to opt out of real space refinement as follows:

" refine {

strategy = *individual_sites individual_sites_real_space rigid_body \

*individual_adp group_adp *tls *occupancies group_anomalous ..."

however, the R-free is identical whether we select real space refinement or not, and the logfile shows

" Validate:

|--------START--------| |--------FINAL--------|

residue map_cc 2mFo-DFc mFo-DFc map_cc 2mFo-DFc mFo-DFc

"LYS A 18 " 0.9359 16.78 0.00 0.9107 17.60 0.00

"ARG A 19 " 0.9513 21.82 0.00 0.9470 20.97 -6.52 <<<

"ARG A 26 " 0.9440 26.72 0.00 0.9474 27.33 -2.43

"ARG A 69 " 0.9685 31.36 0.00 0.9659 32.58 0.00

"GLN A 86 " 0.9681 23.57 -5.81 0.8850 19.29 -18.27 <<<

"GLU A 89 " 0.9689 26.30 -4.43 0.8977 23.67 -11.59 <<<

"LYS A 93 " 0.9746 25.19 0.00 0.9682 26.47 2.90

... "

and suggesting that real space refinement was performed.

Is there a way to correct this, or to ensure that real space refinement is not performed during refinement?

Thank you,

-Jerome

Jerome C. Nwachukwu, PhD
Dept. of Cancer Biology
The Scripps Research Institute-Florida