4JQ8
Crystal structure of EGFR kinase domain in complex with compound 4b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL12B2 |
Synchrotron site | SPring-8 |
Beamline | BL12B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-23 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 3 |
Unit cell lengths | 146.745, 146.745, 146.745 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.830 |
R-factor | 0.18591 |
Rwork | 0.183 |
R-free | 0.23233 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1m17 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.265 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP (9.2) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.930 |
High resolution limit [Å] | 2.830 | 2.830 |
Rmerge | 0.069 | 0.484 |
Number of reflections | 12717 | |
<I/σ(I)> | 14.05 | 2.14 |
Completeness [%] | 97.6 | 99.2 |
Redundancy | 16 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 1.0M Ammonium citrate tribase, 0.1M Bis-Tris propane, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |