6NFH
BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-14 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 0.99987 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 72.123, 104.367, 38.140 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.330 - 1.400 |
R-factor | 0.1604 |
Rwork | 0.156 |
R-free | 0.20540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k2p |
RMSD bond length | 0.012 |
RMSD bond angle | 1.433 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.330 | 1.650 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.481 | |
Rmeas | 0.076 | |
Number of reflections | 54763 | |
<I/σ(I)> | 10 | |
Completeness [%] | 95.2 | |
Redundancy | 2.3 | |
CC(1/2) | 0.755 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 31% w/v PEG5000 MME, 0.1 M MES, pH 6.5, 0.1 M ammonium sulfate |