5HVU

Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine 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]	120
Detector technology	CCD
Collection date	2003-11-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	181.820, 181.820, 90.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.750 - 2.800
R-factor	0.239
Rwork	0.238
R-free	0.24800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2ETR without igands
RMSD bond length	0.009
RMSD bond angle	1.010
Data reduction software	d*TREK (8.0SSI)
Data scaling software	d*TREK (8.0SSI)
Phasing software	BUSTER
Refinement software	BUSTER-TNT (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.750	29.750	2.900
High resolution limit [Å]	2.800	6.020	2.800
Rmerge	0.053	0.025	0.311
Rmeas	0.053
Total number of observations	289174	28816	28170
Number of reflections	42080
<I/σ(I)>	17.1	41.1	4.6
Completeness [%]	98.7	98.3	99.9
Redundancy	6.53	6.41	6.25

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	4.5% PEG3350, 100mM MES, pH 5.5, 50mM CaCl2, 10mM DTT, 0.45 mM protein, VAPOR DIFFUSION, HANGING DROP, temperature 298K