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