3OCS
Crystal structure of bruton's tyrosine kinase in complex with inhibitor CGI1746
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL1-5 |
| Synchrotron site | SSRL |
| Beamline | BL1-5 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-02-01 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97944 |
| Spacegroup name | P 61 |
| Unit cell lengths | 108.386, 108.386, 41.974 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 94.070 - 1.800 |
| R-factor | 0.184 |
| Rwork | 0.183 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1k2p |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.494 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 94.070 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.072 | 0.501 |
| Number of reflections | 26112 | |
| <I/σ(I)> | 9.1 | |
| Completeness [%] | 99.0 | 91.1 |
| Redundancy | 4.7 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 289 | 14% PEG 10,000, 150 MM LI2SO4, 100 MM IMIDAZOLE, PH 7.0, 0.75% OCTYL-B-D-GLUCOPYRANOSIDE, VAPOR DIFFUSION, TEMPERATURE 289K, VAPOR DIFFUSION, SITTING DROP |
