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 |