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 |
