3I60
Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2001-11-15 |
Detector | RIGAKU RAXIS |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.061, 70.251, 119.598 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.000 - 2.500 |
R-factor | 0.211 |
Rwork | 0.207 |
R-free | 0.24800 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | in-house unpublished structure |
RMSD bond length | 0.008 |
RMSD bond angle | 1.053 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.000 | 55.000 | 2.570 |
High resolution limit [Å] | 2.500 | 5.720 | 2.500 |
Rmerge | 0.056 | 0.024 | 0.329 |
Number of reflections | 12882 | ||
<I/σ(I)> | 19.3 | ||
Completeness [%] | 95.5 | 98 | 92 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | Protein: 14 mg/ml, 20 mM Tris-HCl pH 7.0, 5 mM DTT, 200 mM NaCl. Precipitant: 100 mM HEPES pH 7.2, 28-30% PEG MME 2000, 200 mM Ammonium sulfate, 20 mM 2-Mercaptoethanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K |