4PQN
ITK kinase domain with compound GNE-9822
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2011-12-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 120.180, 39.030, 50.680 |
| Unit cell angles | 90.00, 93.07, 90.00 |
Refinement procedure
| Resolution | 50.600 - 1.710 |
| R-factor | 0.16125 |
| Rwork | 0.159 |
| R-free | 0.20164 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sm2 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.983 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.600 |
| High resolution limit [Å] | 1.710 |
| Rmerge | 0.073 |
| Number of reflections | 25457 |
| <I/σ(I)> | 13.3 |
| Completeness [%] | 99.1 |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | PEG6000, NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
