6YYF
Crystal Structure of 5-chloroindoline-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 I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.900, 60.290, 57.400 |
| Unit cell angles | 90.00, 98.93, 90.00 |
Refinement procedure
| Resolution | 36.740 - 1.930 |
| R-factor | 0.1922 |
| Rwork | 0.190 |
| R-free | 0.24850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1btk |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.519 |
| 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] | 36.740 | 36.740 | 1.980 |
| High resolution limit [Å] | 1.930 | 8.630 | 1.930 |
| Rmerge | 0.107 | 0.035 | 1.520 |
| Rmeas | 0.116 | 0.039 | 1.665 |
| Rpim | 0.045 | 0.016 | 0.674 |
| Total number of observations | 158911 | 1709 | 10593 |
| Number of reflections | 23875 | 285 | 1765 |
| <I/σ(I)> | 11.4 | 41.7 | 1.2 |
| Completeness [%] | 99.7 | 98.6 | 99.7 |
| Redundancy | 6.7 | 6 | 6 |
| CC(1/2) | 0.998 | 0.999 | 0.566 |
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 |
