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 |
