3D9V

CRYSTAL STRUCTURE OF ROCK I BOUND TO H-1152P A DI-METHYLATED VARIANT OF FASUDIL

Replaces:  2ETO

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	2003-10-30
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1
Spacegroup name	P 31 2 1
Unit cell lengths	183.625, 183.625, 91.666
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.990 - 3.300
Rwork	0.262
R-free	0.28000
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	d*TREK
Data scaling software	d*TREK (8.0SSI)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.990	28.990	3.420
High resolution limit [Å]	3.300	7.080	3.300
Rmerge	0.121	0.038	0.369
Total number of observations		16757	17280
Number of reflections	26858
<I/σ(I)>	11.7	27.8	5
Completeness [%]	99.4	97	100
Redundancy	6.11	5.89	6.17

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	298	4.5% PEG3350, 100mM MES, PH 5.5,0.45mM PROTEIN, 50mM CACL2, 10mM DTT, pH 5.50, vapor diffusion, temperature 298K