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Table 2. Refinement statistics
|
Parameters |
Apo |
SAM |
|
Resolution limits, Å |
20-2.8 |
20-2.2 |
|
No. of reflections used in refinement |
22,497 |
44,700 |
|
No. of protein, cofactor, and solvent atoms |
5,289/26/64 |
5,278/88/139 |
|
Rcryst (Rfree) |
0.189 (0.211) |
0.213 (0.241) |
|
Deviations from ideal values in Bond distances, Å Bond angles, ° |
0.021 1.777 |
0.019 1.694 |
|
Ramachandran statistics, % |
87.4/11.1/1.0/0.5 |
89.9/9.0/0.7/0.4 |
|
Overall average B factor, Å2 |
38.1 |
40.8 |
Rcryst = S hkl||Fo| - |Fc||/S hkl|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree is the same as Rcryst for 5% of the data randomly omitted from refinement. The number of reflections excludes the Rfree subset. Ramachandran statistics indicate the fraction of residues in the most favored, additionally allowed, generously allowed, and disallowed regions of the Ramachandran diagram as defined by procheck (1). SAM, S-adenosylmethionine.
1. Laskowski, R. A., Mc Arthur, M. W., Moss, D. S. & Thornton, J. M. (1993) J. Appl. Crystallogr. 26, 283-291.