3ZOS
Structure of the DDR1 kinase domain in complex with ponatinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-01-30 |
Detector | DECTRIS PILATUS 2M |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 68.951, 61.733, 80.193 |
Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
Resolution | 45.410 - 1.920 |
R-factor | 0.20757 |
Rwork | 0.206 |
R-free | 0.23416 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4at5 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.488 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.370 | 1.970 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.140 | 0.780 |
Number of reflections | 49502 | |
<I/σ(I)> | 9.1 | 2.7 |
Completeness [%] | 99.0 | 98.7 |
Redundancy | 6.1 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 0.1M BIS-TRIS PH 5.5, 25% PEG 3350 |