5J9Z
EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-16 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.918840 |
Spacegroup name | I 2 3 |
Unit cell lengths | 146.460, 146.460, 146.460 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.310 - 2.500 |
R-factor | 0.1982 |
Rwork | 0.196 |
R-free | 0.23910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vjo |
RMSD bond length | 0.017 |
RMSD bond angle | 1.775 |
Data reduction software | XDS (Nov. 2013) |
Data scaling software | XSCALE (Nov. 2013) |
Phasing software | PHASER (2.5.1) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.310 | 2.570 | |
High resolution limit [Å] | 2.500 | 11.180 | 2.500 |
Rmerge | 0.137 | 0.039 | 1.647 |
Number of reflections | 18225 | ||
<I/σ(I)> | 28.39 | 101.65 | 2.76 |
Completeness [%] | 100.0 | 98.3 | 100 |
Redundancy | 40.65 | ||
CC(1/2) | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, 900 mM - 1100 mM Na/K-tartrate |