7L5O
Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK
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 | 2015-07-08 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.99999 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 72.139, 104.627, 37.953 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.390 - 1.210 |
R-factor | 0.1658 |
Rwork | 0.165 |
R-free | 0.17800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PREVIOUSLY SOLVED STRUCTURE |
RMSD bond length | 0.009 |
RMSD bond angle | 1.524 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.390 | 1.460 |
High resolution limit [Å] | 1.210 | 1.210 |
Rmerge | 0.052 | 0.435 |
Rmeas | 0.056 | 0.020 |
Number of reflections | 87279 | 36602 |
<I/σ(I)> | 21.55 | 4.83 |
Completeness [%] | 98.7 | 97.1 |
Redundancy | 7.9 | 7.7 |
CC(1/2) | 1.000 | 0.938 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | PEG 5000 MME, AMMONIUM SULFATE, MES |