3NDM

Crystal structure of Rho-Associated Protein Kinase (ROCK1) with a potent isoquinolone derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-10
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	162.784, 83.553, 177.962
Unit cell angles	90.00, 119.95, 90.00

Refinement procedure

Resolution	42.527 - 3.300
R-factor	0.244
Rwork	0.241
R-free	0.31050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.269
Data reduction software	d*TREK
Data scaling software	d*TREK (9.6L)
Phasing software	CNX
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.950	46.950	3.420
High resolution limit [Å]	3.300	7.100	3.300
Rmerge	0.092	0.046	0.649
Number of reflections	31334
<I/σ(I)>	7.4	23.6	1.7
Completeness [%]	99.6	96.2	99.7
Redundancy	3.77	3.52	3.75

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	8.5% PEG3350, 0.1M MES, 50 mM CaCl2, pH 6.0, vapor diffusion, hanging drop, temperature 298K