2ESM

Crystal Structure of ROCK 1 bound to fasudil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	120
Detector technology	CCD
Collection date	2002-10-11
Detector	ADSC QUANTUM 4
Spacegroup name	P 31 2 1
Unit cell lengths	181.046, 181.046, 89.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.880 - 3.200
Rwork	0.245
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1atp
RMSD bond length	0.008
RMSD bond angle	1.300
Data scaling software	d*TREK (7.1SSI)
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.880	3.130
High resolution limit [Å]	3.020	3.020
Number of reflections	33360
<I/σ(I)>	6.3
Completeness [%]	87.8	65.6
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	298	0.45mM protein, 5% PEG3350, 100mM MES, 50mM CaCl2, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 5.50