5IKW

Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979490
Spacegroup name	I 2 2 2
Unit cell lengths	41.957, 111.155, 164.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.750 - 2.410
R-factor	0.178
Rwork	0.176
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w9w
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.560	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.093
Number of reflections	87521
<I/σ(I)>	11.2
Completeness [%]	100.0	100
Redundancy	6.7	6.8
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	10% (v/v) Broad MW PEG smear; 3.2 M MgCl2, 100 mM Hepes pH 7.0