5BVE
Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase
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 | 2013-05-29 |
Detector | RIGAKU RAXIS |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.242, 70.672, 120.307 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.523 - 2.000 |
R-factor | 0.1748 |
Rwork | 0.172 |
R-free | 0.21980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ERK |
RMSD bond length | 0.008 |
RMSD bond angle | 1.075 |
Data reduction software | PROCESS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 70.670 |
High resolution limit [Å] | 2.000 |
Rmerge | 0.064 |
Number of reflections | 26269 |
<I/σ(I)> | 16.5 |
Completeness [%] | 99.9 |
Redundancy | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20mM Mg Sulfate, 20% PEG 3350 |