6TUH
PH domain of Bruton's tyrosine kinase bound to compound 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9687 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.759, 66.606, 80.267 |
| Unit cell angles | 90.00, 100.06, 90.00 |
Refinement procedure
| Resolution | 66.720 - 2.250 |
| R-factor | 0.238 |
| Rwork | 0.236 |
| R-free | 0.27600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1btk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 66.720 | 66.720 | 2.380 |
| High resolution limit [Å] | 2.250 | 7.130 | 2.250 |
| Rmerge | 0.121 | 0.108 | 0.790 |
| Rmeas | 0.139 | 0.124 | 0.902 |
| Rpim | 0.067 | 0.061 | 0.430 |
| Total number of observations | 136122 | 4195 | 20261 |
| Number of reflections | 32838 | 1097 | 4756 |
| <I/σ(I)> | 7 | 11.7 | 2.3 |
| Completeness [%] | 98.4 | 98 | 97.8 |
| Redundancy | 4.1 | 3.8 | 4.3 |
| CC(1/2) | 0.987 | 0.981 | 0.787 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 |
