4M0Z
Crystal structure of ITK in complex with compound 5 {4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide}
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 | PSI PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.360, 68.770, 49.600 |
Unit cell angles | 90.00, 107.02, 90.00 |
Refinement procedure
Resolution | 19.310 - 2.000 |
R-factor | 0.1672 |
Rwork | 0.164 |
R-free | 0.22130 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 17511 | |
Completeness [%] | 99.3 | 97.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.2 | 298 | 12% PEG3350, 0.1M Mg Acetate, 0.1 M HEPES, pH 7.2, VAPOR DIFFUSION, temperature 298K |