4PPA
ITK kinase domain with compound 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2010-09-03 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9774 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.595, 94.153, 156.321 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.080 - 2.670 |
R-factor | 0.2367 |
Rwork | 0.235 |
R-free | 0.27810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sm2 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.970 |
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] | 50.000 |
High resolution limit [Å] | 2.700 |
Number of reflections | 17392 |
<I/σ(I)> | 18.3 |
Completeness [%] | 98.3 |
Redundancy | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 280 | sodium nitrate, PEG3350, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 380K |