6TFP
BTK in complex with LOU064, a potent and highly selective covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-28 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.99999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 206.820, 86.480, 160.650 |
| Unit cell angles | 90.00, 129.84, 90.00 |
Refinement procedure
| Resolution | 47.620 - 2.000 |
| R-factor | 0.187 |
| Rwork | 0.186 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.620 | 47.620 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.034 | 0.013 | 0.598 |
| Rmeas | 0.040 | 0.015 | 0.705 |
| Total number of observations | 500909 | ||
| Number of reflections | 144269 | 1719 | 10388 |
| <I/σ(I)> | 20.74 | 76.86 | 1.96 |
| Completeness [%] | 97.9 | 97.1 | 95.9 |
| Redundancy | 3.472 | 3.557 | 3.491 |
| CC(1/2) | 1.000 | 1.000 | 0.788 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 3.5 M sodium formate |
