6TSE
Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.070, 60.594, 57.846 |
| Unit cell angles | 90.00, 98.65, 90.00 |
Refinement procedure
| Resolution | 57.190 - 1.410 |
| R-factor | 0.202 |
| Rwork | 0.201 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1btk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 60.590 | 60.590 | 1.450 |
| High resolution limit [Å] | 1.410 | 6.310 | 1.410 |
| Rmerge | 0.048 | 0.041 | 0.803 |
| Rmeas | 0.057 | 0.050 | 0.992 |
| Rpim | 0.031 | 0.027 | 0.576 |
| Total number of observations | 195102 | 2427 | 11120 |
| Number of reflections | 61717 | 741 | 4423 |
| <I/σ(I)> | 10.2 | 28.2 | 1.1 |
| Completeness [%] | 99.6 | 99.9 | 97 |
| Redundancy | 3.2 | 3.3 | 2.5 |
| CC(1/2) | 0.998 | 0.996 | 0.598 |
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, 500mM NaCl |
