4X7N
Co-crystal Structure of PERK bound to 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-07-13 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 81.576, 81.576, 128.840 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.790 - 2.350 |
| R-factor | 0.211 |
| Rwork | 0.209 |
| R-free | 0.24540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4x7j |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.062 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.430 |
| High resolution limit [Å] | 2.350 | 5.060 | 2.350 |
| Rmerge | 0.130 | 0.058 | 0.604 |
| Total number of observations | 87641 | ||
| Number of reflections | 18581 | ||
| <I/σ(I)> | 5.9 | ||
| Completeness [%] | 98.6 | 96.3 | 92.7 |
| Redundancy | 4.7 | 4.6 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 0.4M Na/K Tartrate, 0.1M HEPES pH 7.0 |
