7L5P
Crystal structure of the covalently 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 | 2015-06-17 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.00001 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.810, 76.684, 88.321 |
| Unit cell angles | 90.00, 96.46, 90.00 |
Refinement procedure
| Resolution | 87.760 - 2.140 |
| R-factor | 0.2255 |
| Rwork | 0.224 |
| R-free | 0.25820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PREVIOUSLY SOLVED STRUCTURE |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.458 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.760 | 2.390 |
| High resolution limit [Å] | 2.140 | 2.140 |
| Rmerge | 0.096 | 0.437 |
| Rmeas | 0.116 | 0.529 |
| Number of reflections | 30980 | 8805 |
| <I/σ(I)> | 9.43 | 2.71 |
| Completeness [%] | 96.3 | 97.6 |
| Redundancy | 2.89 | 2.9 |
| CC(1/2) | 0.995 | 0.810 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | PEG 5000 MME AMMONIUM SULFATE MES |
