5UZJ

Crystal Structure of ROCK1 bound to an aminopyridine inhibitor

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]	100
Detector technology	CCD
Collection date	2004-03-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 31 2 1
Unit cell lengths	183.970, 183.970, 91.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.920 - 3.300
R-factor	0.202
Rwork	0.200
R-free	0.24100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	pdbid 2ETR
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	d*TREK
Data scaling software	d*TREK (8.0SSI)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.070	29.070	3.420
High resolution limit [Å]	3.300	7.080	3.300
Rmerge	0.138	0.041	0.475
Rmeas	0.138
Total number of observations	184546
Number of reflections	26075
<I/σ(I)>	9.1	23.6	3.4
Completeness [%]	95.9	91	98.9
Redundancy	6.72	6.74	6.63

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	298	4.5% PEG3350, 100MM MES, 50MM CACL2, 10MM DTT, 0.45 MM PROTEIN, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K