4PP9
ITK kinase domain with compound 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2010-06-30 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.039, 104.090, 57.313 |
Unit cell angles | 90.00, 110.21, 90.00 |
Refinement procedure
Resolution | 25.340 - 2.580 |
R-factor | 0.226 |
Rwork | 0.223 |
R-free | 0.28370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sm2 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.020 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 40.000 |
High resolution limit [Å] | 2.600 |
Number of reflections | 17975 |
<I/σ(I)> | 7.9 |
Completeness [%] | 92.6 |
Redundancy | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 280 | sodium nitrate, PEG3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 380K |