Table 1.
Data collection and refinement statistics
| CID+NIM1 | CID+NIM2 | CID+NIM3 | |
|---|---|---|---|
| Data collection | |||
| Space group | C2221 | C2221 | C2221 |
| Cell dimensions | |||
| a, b, c (Å) | 103.4, 109.1, 86.7 | 98.9, 102.5, 115.5 | 98.7, 103.0, 115.4 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution range (Å)1 | 50-2.1 (2.2-2.1) | 50-2.0 (2.1-2.0) | 50-2.8 (3.0-2.8) |
| No. of observations | 185,949 | 175,380 | 48,822 |
| No. of unique reflections | 27,909 | 39,419 | 14,439 |
| Rmerge (%) | 8.4 (67.9) | 8.0 (48.7) | 14.7 (48.8) |
| I/σI | 16.8 (5.4) | 12.2 (3.1) | 7.3 (2.8) |
| CC1/2 | |||
| Completeness (%) | 96.2 (96.7) | 98.1 (96.9) | 97.1 (97.2) |
| Redundancy | 6.7 (6.9) | 4.4 (4.3) | 3.4 (3.4) |
| Refinement | |||
| Resolution range (Å) | 46-2.1 (2.2-2.1) | 45-2.0 (2.1-2.0) | 45-2.8 (2.9-2.8) |
| No. of reflections | 27,890 | 39,414 | 14,426 |
| Rwork (%) | 18.6 (23.0) | 17.9 (25.2) | 23.7 (29.1) |
| Rfree (%) | 20.4 (28.6) | 22.6 (29.2) | 30.0 (31.3) |
| No. atoms | |||
| Protein | 2,428 | 3,561 | 3,560 |
| Cl | 0 | 2 | 2 |
| Water | 126 | 260 | – |
| B-factors | |||
| Protein | 42.7 | 35.4 | 40.9 |
| Cl | – | 23.5 | 31.2 |
| Water | 45.0 | 40.2 | – |
| RMS deviations | |||
| Bond lengths (Å) | 0.006 | 0.007 | 0.008 |
| Bond angles (°) | 0.73 | 0.76 | 1.10 |
| Ramachandran plot statistics (%) | |||
| Most favored region | 98.29 | 98.85 | 97.92 |
| Additional allowed region | 1.37 | 1.15 | 2.08 |
| PDB entry code | 6O3W | 6O3X | 6O3Y |
1
The numbers in parentheses are for the highest resolution shell.