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 |