Table III.
Data collection and refinement statistics
| Data collection statistics | |||
|---|---|---|---|
| rhGCPII/MPE | rhGCPII/EPE | rhGCPII/SPE | |
| Wavelength (Å) | 1.000 | 1.000 | 0.976 |
| Temperature (K) | 100 | 100 | 100 |
| Space group | I222 | I222 | I222 |
| Unit-cell parameters a, b, c (Å) | 102.1, 130.5, 159.5 | 102.4, 130.8, 159.1 | 101.5, 130.3, 159.2 |
| Resolution limits (Å) | 30.0 - 1.50 (1.55 - 1.50)* | 50.0 - 1.67 (1.73 - 1.67) | 30.0-1.60 (1.66-1.60) |
| Number of unique reflections | 169,309 (16,622) | 119,268 (9,667) | 135,823 (13,157) |
| Redundancy | 10.0 (6.6) | 10.9 (6.1) | 3.9 (3.9) |
| Completeness (%) | 99.5 (98.2) | 97.4 (79.1) | 97.9 (95.6) |
| I/σI | 19.0 (2.2) | 23.4 (2.1) | 20.7 (4.3) |
| Rmerge | 0.085 (0.62) | 0.091 (0.52) | 0.042 (0.29) |
| Refinement statistics | |||
| Resolution limits (Å) | 15.0 - 1.50 (1.54 - 1.50) | 15.0 - 1.67 (1.72 - 1.67) | 15.0 - 1.60 (1.64 - 1.60) |
| Total number of reflections | 166,133 (11,987) | 117,320 (6,680) | 134,043 (9,606) |
| Number of reflection in working set | 164,450 (11,872) | 115,534 (6,577) | 132,404 (9,491) |
| Number of reflection in test set | 1,683 (115) | 1,786 (103) | 1,639 (115) |
| R / Rfree | 0.148 (0.201)/0.169 (0.274) | 0.184 (0.314)/0.211 (0.366) | 0.181 (0.263)/0.201 (0.31) |
| Total number of non-H atoms | 6,643 | 6,572 | 6,601 |
| Number of ligand atoms | 43 | 20 | 18 |
| Number of ions | 4 | 4 | 4 |
| Number of water molecules | 715 | 644 | 661 |
| Average B-factor (Å2) | |||
| Protein atoms | 25.1 | 27.7 | 24.6 |
| Waters | 39.4 | 39.0 | 36.9 |
| Inhibitor | 36.6 | 25.6 | 20.8 |
| R.m.s deviations: | |||
| Bond lengths (Å) | 0.020 | 0.021 | 0.020 |
| Bond angles (°) | 1.77 | 1.78 | 1.88 |
| Planarity (Å) | 0.011 | 0.010 | 0.011 |
| Chiral-centers (Å3) | 0.13 | 0.13 | 0.13 |
| Ramachandran Plot (%) | |||
| Most favored | 90.7 | 89.7 | 89.8 |
| Additionally allowed | 8.8 | 9.7 | 9.5 |
| Generously allowed | 0.3 | 0.5 | 0.5 |
| Disallowed | 0.2 (Lys207) | 0.2 (Lys207) | 0.2 (Lys207) |
| Gaps in the structure | 44-54, 654-655 | 44-54, 541, 654-655 | 44-54, 654-655 |
*
Values in parentheses correspond to the highest resolution shells.