4HCT
Crystal structure of ITK in complex with compound 52
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 | 2011-09-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.410, 67.850, 49.280 |
Unit cell angles | 90.00, 111.23, 90.00 |
Refinement procedure
Resolution | 21.670 - 1.480 |
R-factor | 0.1715 |
Rwork | 0.171 |
R-free | 0.18370 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data scaling software | autoPROC |
Refinement software | BUSTER (2.11.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.800 | 1.490 |
High resolution limit [Å] | 1.480 | 1.485 |
Number of reflections | 40285 | |
Completeness [%] | 95.9 | 68.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 0.1M Hepes, 0.1M Mg acetate, 12% PEG 3350 , pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |