6YYK
Crystal Structure of 1,5-dimethylindoline-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 | 2017-04-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.199, 60.344, 58.058 |
| Unit cell angles | 90.00, 96.57, 90.00 |
Refinement procedure
| Resolution | 57.740 - 2.040 |
| R-factor | 0.2307 |
| Rwork | 0.228 |
| R-free | 0.29640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1btk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.563 |
| 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] | 60.410 | 60.410 | 2.090 |
| High resolution limit [Å] | 2.040 | 9.120 | 2.040 |
| Rmerge | 0.074 | 0.052 | 1.346 |
| Rmeas | 0.090 | 0.063 | 1.637 |
| Rpim | 0.049 | 0.035 | 0.921 |
| Total number of observations | 67401 | 790 | 4692 |
| Number of reflections | 21231 | 267 | 1563 |
| <I/σ(I)> | 5.3 | 18.9 | 0.7 |
| Completeness [%] | 99.8 | 99.8 | 99.6 |
| Redundancy | 3.2 | 3 | 3 |
| CC(1/2) | 0.996 | 0.994 | 0.661 |
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 |
