8SJK
Pembrolizumab Caffeine crystal
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1. |
Spacegroup name | P 2 2 21 |
Unit cell lengths | 43.800, 113.900, 175.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.810 - 2.220 |
R-factor | 0.189 |
Rwork | 0.186 |
R-free | 0.23800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.130 |
Data reduction software | XDS |
Data scaling software | Aimless (8.5.28) |
Phasing software | MOLREP (11.4.06) |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.810 | 2.453 |
High resolution limit [Å] | 2.220 | 2.220 |
Rmerge | 0.138 | 0.904 |
Rmeas | 0.147 | 0.147 |
Rpim | 0.048 | |
Number of reflections | 33863 | 2412 |
<I/σ(I)> | 14.1 | 1.3 |
Completeness [%] | 99.7 | 15.1 |
Redundancy | 8.7 | 3.7 |
CC(1/2) | 0.995 | 0.542 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.8 | 300 | 0.1M Na HEPES pH 6.8 0.2%W/V Caffeine, 12% PEG3350, 3% DEXTRAN |