5N2D
Structure of PD-L1/small-molecule inhibitor complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-10-06 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.201, 85.734, 161.126 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.870 - 2.350 |
R-factor | 0.213 |
Rwork | 0.210 |
R-free | 0.26720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5j89 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.131 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.870 | 2.434 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.058 | 0.305 |
Number of reflections | 23740 | 16186 |
<I/σ(I)> | 20.7 | 5 |
Completeness [%] | 96.8 | 95.98 |
Redundancy | 6.8 | 6.6 |
CC(1/2) | 0.999 | 0.962 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Tris pH 8.5, 0.2 M magnesium chloride, 30% (w/v) PEG 4000 |