6YYG
Crystal Structure of 5-(trifluoromethoxy)indoline-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 I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9797 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.649, 67.195, 79.641 |
| Unit cell angles | 90.00, 99.66, 90.00 |
Refinement procedure
| Resolution | 51.050 - 1.950 |
| R-factor | 0.2338 |
| Rwork | 0.230 |
| R-free | 0.29880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1btk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.588 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 51.060 | 51.060 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
| Rmerge | 0.145 | 0.110 | 2.336 |
| Rmeas | 0.152 | 0.115 | 2.474 |
| Rpim | 0.046 | 0.036 | 0.803 |
| Total number of observations | 563050 | 6351 | 36537 |
| Number of reflections | 52358 | 620 | 3871 |
| <I/σ(I)> | 8.6 | 24.8 | 1.1 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 10.8 | 10.2 | 9.4 |
| CC(1/2) | 0.997 | 0.994 | 0.648 |
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 500 mM NaCl |
