4QTB
Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-10-05 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.91997 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 61.980, 94.010, 65.360 |
Unit cell angles | 90.00, 91.71, 90.00 |
Refinement procedure
Resolution | 32.740 - 1.400 |
R-factor | 0.14846 |
Rwork | 0.147 |
R-free | 0.17505 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zoq |
RMSD bond length | 0.016 |
RMSD bond angle | 1.631 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.150 | 1.480 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.089 | 0.618 |
Number of reflections | 140385 | |
<I/σ(I)> | 8.8 | 2.2 |
Completeness [%] | 95.8 | 93.3 |
Redundancy | 4.1 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277.15 | 33% PEG4000, 0.1 M Tris pH 8.0 and 0.2 M lithium sulphate, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K |