3UG2
Crystal structure of the mutated EGFR kinase domain (G719S/T790M) in complex with gefitinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL26B2 |
Synchrotron site | SPring-8 |
Beamline | BL26B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-10-17 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | I 2 3 |
Unit cell lengths | 143.675, 143.675, 143.675 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.450 - 2.500 |
Rwork | 0.186 |
R-free | 0.24900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gs2 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.202 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.450 | 2.640 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.449 | |
Number of reflections | 17240 | |
<I/σ(I)> | 5.7 | 1.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 45.3 | 45.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 293 | 1.1M Sodium citrate, 0.1M MES PH 7.1, 5mg/ml protein, incubated overnight at 4deg with final concentration of 0.5mM gefitinib and 1% DMSO , VAPOR DIFFUSION, HANGING DROP, temperature 293K |