5T18
Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-05-24 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.604, 69.759, 88.955 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.500 |
R-factor | 0.204 |
Rwork | 0.203 |
R-free | 0.22300 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data scaling software | SCALEPACK |
Refinement software | BUSTER-TNT (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.550 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.071 | 0.627 |
Total number of observations | 276987 | |
Number of reflections | 46852 | |
<I/σ(I)> | 21.3 | 3.7 |
Completeness [%] | 99.6 | 100 |
Redundancy | 5.9 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 298 | 25% PEG8K + 3% MEPEG5K + 0.2M TRIS-HCL, PH 7.0 |