6TVN
Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.775, 65.400, 79.752 |
| Unit cell angles | 90.00, 101.34, 90.00 |
Refinement procedure
| Resolution | 66.450 - 2.310 |
| R-factor | 0.227 |
| Rwork | 0.225 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1btk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| 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] | 66.450 | 66.450 | 2.370 |
| High resolution limit [Å] | 2.310 | 10.330 | 2.310 |
| Rmerge | 0.096 | 0.036 | 1.659 |
| Rmeas | 0.104 | 0.040 | 1.804 |
| Rpim | 0.040 | 0.016 | 0.701 |
| Total number of observations | 201455 | 2240 | 14572 |
| Number of reflections | 30254 | 369 | 2224 |
| <I/σ(I)> | 11.7 | 35.3 | 1.5 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 6.7 | 6.1 | 6.6 |
| CC(1/2) | 0.998 | 0.999 | 0.535 |
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 |
