4QTA
Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-02 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.97960 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.820, 75.540, 103.590 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.040 - 1.450 |
| R-factor | 0.16008 |
| Rwork | 0.158 |
| R-free | 0.19147 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ERK |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.698 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.000 | 1.530 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.090 | 0.710 |
| Number of reflections | 60366 | |
| <I/σ(I)> | 12.5 | 2.6 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 7.9 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277.15 | 30% PEG4000 and 0.2 M ammonium sulphate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K |
