8OR1
Co-crystal strucutre of PD-L1 with low molecular weight inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-19 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.03321 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 73.459, 73.459, 95.156 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.130 - 3.500 |
R-factor | 0.29265 |
Rwork | 0.292 |
R-free | 0.29624 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.937 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.580 | 47.580 | 3.830 |
High resolution limit [Å] | 3.500 | 8.570 | 3.500 |
Rmerge | 0.191 | 0.065 | 1.824 |
Rmeas | 0.201 | 0.068 | 1.912 |
Rpim | 0.062 | 0.021 | 0.573 |
Number of reflections | 4021 | 310 | 937 |
<I/σ(I)> | 8.7 | ||
Completeness [%] | 99.9 | ||
Redundancy | 19.2 | 16 | 20.5 |
CC(1/2) | 0.999 | 0.999 | 0.839 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 2.0 M Ammonium sulfate, 0.1 M Sodium acetate pH 5.0 |