6E9W

Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-12
Detector	MAR CCD 130 mm
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	180.632, 180.632, 90.294
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.730 - 2.960
R-factor	0.197
Rwork	0.194
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	156.430	3.200
High resolution limit [Å]	2.960	2.960
Rmerge	0.081	0.566
Rmeas	0.087	0.603
Rpim	0.031	0.206
Number of reflections	35458	7244
<I/σ(I)>	18.6
Completeness [%]	99.9	100
Redundancy	8.1	8.4
CC(1/2)	0.999	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1-1.5 M lithium sulfate, 0.1 M sodium citrate pH 6.2 to 6.6, 0.5 M ammonium sulfate