6VQN
Co-crystal structure of human PD-L1 complexed with Compound A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97928 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 99.003, 172.173, 80.585 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.900 - 2.490 |
| R-factor | 0.1791 |
| Rwork | 0.177 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4zqk |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.663 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 80.580 | 80.580 | 2.620 |
| High resolution limit [Å] | 2.490 | 7.870 | 2.490 |
| Rmerge | 0.097 | 0.042 | 1.163 |
| Rmeas | 0.104 | 0.046 | 1.246 |
| Rpim | 0.038 | 0.018 | 0.443 |
| Total number of observations | 177368 | 5251 | 26922 |
| Number of reflections | 24239 | 829 | 3483 |
| <I/σ(I)> | 14.6 | 34.6 | 2 |
| Completeness [%] | 99.1 | 97.1 | 99.1 |
| Redundancy | 7.3 | 6.3 | 7.7 |
| CC(1/2) | 0.998 | 0.999 | 0.711 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 100 mM NaCitrate, pH 6.5 and 22% (w/v) PEG 3000 |
