8GDS

CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH 4-(4-(2-(2,3-DIHYDRO-1H- INDOL-1-YL)-2-OXOETHYL)PHENYL)-1(2H)-PHTHALAZINONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	143.084, 143.329, 134.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	98.030 - 2.710
R-factor	0.2178
Rwork	0.217
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.030	2.930
High resolution limit [Å]	2.710	2.710
Rpim	0.090	0.513
Number of reflections	52361	2618
<I/σ(I)>	6.1	1.4
Completeness [%]	87.5	61
Redundancy	2.9	3.5
CC(1/2)	0.989	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	NULL