Table I.
Data Collection and Refinement Statistics for FID > 594, FID = 594, and FID < 594 Models
| FID > 594 (2PEV) | FID = 594 (2PF8) | FID <594 (2PFH) | |
|---|---|---|---|
| Space group | P21 | P21 | P21 |
| a, b, c | 49.247, 66.667, 47.226 | 49.339, 66.815, 47.378 | 49.147, 66.553, 47.238 |
| α, β, γ | 90.00, 92.27, 90.00 | 90.00, 92.10, 90.00 | 90.0, 92.3, 90.00 |
| Resolution range (Å) | 50–0.90 (0.93–0.90) | 50–0.85 (0.88–0.85) | 50–0.85 (0.88–0.85) |
| Data collection | |||
| R-sym | 0.042 (0.344) | 0.034 (0.285) | 0.033 (0.235) |
| Completeness | 0.96 (0.93) | 0.99 (0.98) | 0.95 (0.69) |
| I/sigma(I) | 34.5 (3.6) | 33.7 (4.5) | 25.9 (5.8) |
| Measured reflections | 908,565 | 964,213 | 938,116 |
| Unique reflections | 216,325 | 267,837 | 253,545 |
| Redundancy | 4.2 (4.0) | 3.6 (3.3) | 3.7 (3.6) |
| Refinement | |||
| Number of reflections | 216,325 | 267,837 | 253,545 |
| Number of refined parameters | 36,221 | 36,921 | 35,241 |
| Total number of restraints | 53,881 | 55,761 | 51,709 |
| Rfree/Rwork (%) (models with hydrogen atoms) | 8.8/10.0 | 8.5/9.5 | 8.2/9.5 |
| R-factor for all the data (%) (models with hydrogen atoms) | 8.3 | 7.9 | 7.8 |
| Number of protein atoms | 3183 | 3098 | 3207 |
| <B> | <B> = 10.29 | <B> = 6.90 | <B> = 8.07 |
| Number of ions | 1 | 1 | 1 |
| <B> | <B> = 6.3 | <B> = 5.45 | <B> = 3.6 |
| Number of water molecules | 727 | 702 | 770 |
| <B> | <B> = 20.91 | <B> = 17.71 | <B> = 18.11 |
| Number of ligands | 4 | 5 | 5 |
| Number of atoms in ligands | 105 | 118 | 118 |
| <B> | <B> = 7.72 | <B> = 5.16 | <B> = 6.01 |
| <RMS> deviations | |||
| Bond length (Å) | 0.015 | 0.015 | 0.026 |
| Angle (°) | 0.034 | 0.036 | 0.055 |
a
Values in parentheses are for the last shell.