4HCV
Crystal structure of ITK in complex with compound 53
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-09-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 37.360, 67.830, 49.090 |
Unit cell angles | 90.00, 105.57, 90.00 |
Refinement procedure
Resolution | 20.780 - 1.480 |
R-factor | 0.1703 |
Rwork | 0.170 |
R-free | 0.18610 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.790 | 1.486 |
High resolution limit [Å] | 1.480 | 1.482 |
Number of reflections | 36806 | |
Completeness [%] | 93.8 | 70 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 12% PEG3350, 0.1M Mg acetate, 0.1M Hepes , pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |