6HRT
CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 12-(6-tert-butyl-8-fluoro-1-oxo-phthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 71.778, 107.001, 38.359 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.900 - 1.360 |
R-factor | 0.1787 |
Rwork | 0.177 |
R-free | 0.20081 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.026 |
RMSD bond angle | 2.224 |
Data reduction software | MOSFLM |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.900 | 1.360 |
High resolution limit [Å] | 1.290 | 1.290 |
Rpim | 0.033 | 0.507 |
Number of reflections | 75106 | 10759 |
<I/σ(I)> | 12 | 1.3 |
Completeness [%] | 99.8 | 99.5 |
Redundancy | 6.4 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 33% PEG3350, 0.1M HEPES |