Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
X-ray source | SSRL BL 9-2 |
Wavelength () | 0.979 |
Space group | C2221 |
Unit-cell parameters | |
a () | 161.1 |
b () | 227.2 |
c () | 106.8 |
= = () | 90 |
Resolution () | 35.02 (2.95) |
No. of reflections | 116293 |
No. of unique reflections | 38467 |
Completeness (%) | 92.1 (95.8) |
Redundancy | 3.0 (3.3) |
R merge † (%) | 10.7 (35.7) |
I/(I) | 7.32 (1.95) |
Refinement statistics | |
Resolution () | 35.032.95 |
No. of reflections (F 0) | 38315 |
R factor‡ (%) | 24.29 |
R free ‡ (%) | 28.22 |
R.m.s.d. bond lengths () | 0.014 |
R.m.s.d. bond angles () | 1.867 |
Ramachandran plot statistics | |
Residues§ | 1259 |
Most favorable regions | 1075 |
Allowed regions | 184 |
Generously allowed regions | 0 |
Disallowed regions | 0 |
Asymmetric unit content | |
Non-H protein atoms | 11285 |
Waters | 86 |
R
merge =
, where I(hkl) is the mean of i observations of reflection hkl.
R factor and R
free =
for 95% of the recorded data (R factor) or 5% of the data (R
free).
Number of nonproline and nonglycine residues used for calculation.