Table I.
X-ray Data Collection and Refinement Statistics
| UafA-F(376-811) | UafA-F(392-811) | UafA-F(392-811) | ||
|---|---|---|---|---|
| Se-Met Peak | Native | in P21 form | in P212121 form | |
| Data collection | ||||
| Space group | P21 | C2 | P21 | P212121 |
| Cell dimensions | a = 82.6 | a = 76.53 | a = 37.9 | a = 64.8 |
| b = 112.6 | b = 181.98 | b = 126.9 | b = 73.6 | |
| c = 99.7 | c = 81.80 | c = 45.8 | c = 110.9 | |
| β = 108.4 | β = 115.41 | β = 96,7 | ||
| Beamline | SPring-8 BL38B2 | Spring-8 BL38B2 | SPring-8 BL41XU | Spring-8 N;41XU |
| Resolution (Å)a | 5-3.00 (3.11-3.00) | 50-2.45 (2.54-2.45) | 50-1.50 (1.55-1.50) | 50-1,70 (1.76-1.70) |
| Wavelength (Å) | 0.9791 | 1.00000 | 1.00000 | 1.00000 |
| Rsym(%)ab | 12.8 (34.6) | 6.1 (23.1) | 4.8 (14.9) | 4.8 (40.8) |
| Completeness (%)a | 98.9 (90.9) | 98.7 (90.4) | 99.9 (100) | 99.3 (94.9) |
| Observed reflections | 224566 | 87224 | 259912 | 427053 |
| Unique reflections | 34538 | 18642 | 68192 | 58776 |
| Multiplicitya | 6.5 (4.5) | 4.7 (4.0) | 3.8 (3.7) | 7.3 (6.5) |
| Refinement and model quality | ||||
| Resolution range (Å) | 20-2.45 | 20-1.50 | 20-1.70 | |
| No. of reflections | 17271 | 61383 | 52901 | |
| R-factorc | 0.206 | 0.166 | 0.191 | |
| Rfree-factor | 0.246 | 0.187 | 0.216 | |
| Total protein atoms | 3082 | 3321 | 3121 | |
| Total ligand atoms | 6 | 17 | 6 | |
| Total water atoms | 113 | 526 | 320 | |
| Average B-factor (Å2) | 30.7 | 11.69 | 25.82 | |
| Rms deviation from ideality | ||||
| Bond lengths (Å) | 0.006 | 0.009 | 0.012 | |
| Bond angles (°) | 0.87 | 1.2 | 1.4 | |
| Ramachandran plot | ||||
| Residues in most favored regions(%) | 90.8 | 88.8 | 91.0 | |
| Residues in additional allowed regions (%) | 8.9 | 10.9 | 8.7 | |
| Residues in generously allowed regions (%) | 0.3 | 0.3 | 0.3 | |
a
The values in parentheses refer to data in the highest resolution shell.
b
Rsym = Σh Σi|Ih,I − <Ih>|/ΣhΣi|Ih,i|, where <Ih> is the mean intensity of a set of equivalent reflections.
c
R-factor = Σ|Fobs − Fcalc|/Σ Fobs, where Fobs and Fcalc are observed and calculated structure factor amplitudes, respectively.