9EO0
Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1
This is a non-PDB format compatible entry.
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 | 2023-06-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.03322 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 70.753, 75.405, 75.923 |
Unit cell angles | 90.00, 97.25, 90.00 |
Refinement procedure
Resolution | 44.393 - 2.500 |
Rwork | 0.253 |
R-free | 0.30250 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.766 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.390 | 48.390 | 2.600 |
High resolution limit [Å] | 2.500 | 9.010 | 2.500 |
Rmerge | 0.148 | 0.049 | 2.112 |
Rmeas | 0.174 | 0.058 | 2.474 |
Rpim | 0.091 | 0.030 | 1.278 |
Number of reflections | 27366 | 628 | 3124 |
<I/σ(I)> | 6.9 | ||
Completeness [%] | 99.2 | ||
Redundancy | 7.1 | 6.8 | 7.3 |
CC(1/2) | 0.997 | 0.997 | 0.695 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 0.1 M Sodium HEPES 7.5 25 % w/v PEG 3350 |