Table 1.
Data Collection and Refinement Statistics
| Native-Apo | PMP | CP | GYKI | GYKI-Br | |
|---|---|---|---|---|---|
| PDB accession code | PDB: 5L1B | PDB: 5L1F | PDB: 5L1E | PDB: 5L1H | PDB: 5L1G |
| Data Collection | |||||
| Beamline | ALS-5.0.2 | APS-24ID-C | APS-24ID-C | ALS-5.0.2 | APS-24ID-C |
| Space group | P21 | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions a, b, c | 92.05, 309.39, 110.02 Å | 91.74, 109.35, 594.84 Å | 92.68, 109.86, 602.46 Å | 92.59, 110.64, 599.90 Å | 92.79, 110.4, 600.14 Å |
| α, β, γ | 90°, 93.77°, 90° | 90°, 90°, 90° | 90°, 90°, 90° | 90°, 90°, 90° | 90°, 90°, 90° |
| Wavelength | 1.00003 Å | 0.9792 Å | 0.9792 Å | 1.00003 Å | 0.9792 Å |
| Resolutiona | 48.55−4.0 Å (4.14−4.0 A) | 49.57−4.0 Å (4.14−4.0 Å) | 50.0−4.37 Å (4.52−4.37 Å) | 47.38−3.80 Å (3.94−3.80 Å) | 48.91−4.50 Å (4.67−4.50 Å) |
| Completenessa | 97.8% (98.8%) | 99.5% (97.7%) | 98.4% (94.7%) | 99.7% (99.3%) | 99.0% (90.0%) |
| Redundancya | 3.3 (3.25) | 6.55 (6.54) | 8.1 (4.62) | 6.08 (6.11) | 11.0 (8.91) |
| |I/σ|a | 11.5 (1.14) | 12.8 (1.11) | 8.15 (1.02) | 6.26 (1.01) | 9.17 (1.68) |
| Rmeasa | 9.8% (157.3%) | 9.4% (206.5%) | 10.2% (150.9%) | 19.8% (161.0%) | 10.3% (101.3%) |
| CC1/2 | 99.8 (43.2) | 99.9 (49.3) | 99.8 (40.4) | 99.6 (45.7) | 99.9 (73.7) |
| Refinement | |||||
| Resolutiona | 48.55−4.0 Å (4.14−4.0 A) | 49.57−4.0Å (4.14−4.0 Å) | 49.02−4.37 Å (4.53−4.37 Å) | 47.38−3.80 Å (3.94−3.80 Å) | 48.91−4.50 Å (4.67−4.50 A) |
| Completeness | 98.0% (99.2%) | 99.8% (86.3%) | 98.0% (92.9%) | 99.0% (93.0%) | 99.0% (94.0%) |
| Number of reflections | 50,426 (5,054) | 51,652 (4,859) | 40,514 (3,678) | 61,406 (5,961) | 37,319 (3,470) |
| Rwork/Rfree | 0.272/0.293 | 0.237/0.273 | 0.238/0.291 | 0.276/0.292 | 0.221/0.270 |
| Number of atoms total | 24,142 | 24,115 | 24,104 | 24,110 | 24,139 |
| Ligand | 56 | 164 | 188 | 160 | 191 |
| B-factor | |||||
| Protein | 180.8 Å2 | 234.9 Å2 | 288.1 Å2 | 160.18 Å2 | 247.3 Å2 |
| Ligand | 233.27 Å2 | 231.3 Å2 | 318.04 Å2 | 212.96 Å2 | 230.49 Å2 |
| RMS Deviations | |||||
| Bond length | 0.004 Å | 0.002 Å | 0.002 Å | 0.002 Å | 0.002 Å |
| Bond angles | 0.73° | 0.56° | 0.54° | 0.53° | 0.58° |
| Ramachandran | |||||
| Favored | 93.0% | 93.0% | 93.0% | 93.0% | 93.0% |
| Allowed | 6.8% | 6.8% | 6.8% | 6.8% | 6.8% |
| Disallowed | 0.2% | 0.2% | 0.2% | 0.2% | 0.2% |
5% of reflections were used for calculation of Rfree
a
Highest resolution shell in parentheses.