7MF0
Co-crystal structure of PERK with inhibitor (R)-2-amino-N-cyclopropyl-5-(4-(2-(3,5-difluorophenyl)-2-hydroxyacetamido)-2-methylphenyl)nicotinamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 73.827, 84.958, 70.031 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.726 - 2.809 |
| Rwork | 0.232 |
| R-free | 0.27250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4x7j |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.265 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.000 | 2.880 |
| High resolution limit [Å] | 2.809 | 2.809 |
| Rmerge | 0.118 | 0.865 |
| Rmeas | 0.131 | 0.901 |
| Rpim | 0.053 | 0.350 |
| Number of reflections | 11251 | 819 |
| <I/σ(I)> | 6.5 | 1.7 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.6 | 293 | 15% MPD, 10% PEG 8K, 0.1M MgCl2, 0.1M sodium citrate pH 5.6 |
