4W9W
Crystal Structure of BMP-2-inducible kinase in complex with small molecule AZD-7762
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-07-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 42.220, 112.730, 163.049 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.340 - 1.720 |
R-factor | 0.1677 |
Rwork | 0.166 |
R-free | 0.19480 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.3.6) |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.9_1682)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.340 | 33.340 | 1.750 |
High resolution limit [Å] | 1.720 | 9.100 | 1.720 |
Rmerge | 0.059 | 0.034 | 0.870 |
Rpim | 0.025 | 0.014 | 0.382 |
Total number of observations | 259371 | 2058 | 13171 |
Number of reflections | 41784 | ||
<I/σ(I)> | 15.1 | 42.5 | 2 |
Completeness [%] | 99.7 | 98.1 | 99.9 |
Redundancy | 6.2 | 6.1 | 6 |
CC(1/2) | 0.999 | 0.999 | 0.810 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 4M sodium formate, freshly purified protein |