7JOU

CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK1) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-17
Detector	RAYONIX MX-300
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	166.845, 166.845, 64.992
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.000 - 3.318
R-factor	0.2184
Rwork	0.217
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NULL
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	BUSTER (2.11.7 (3-OCT-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.440
High resolution limit [Å]	3.318	3.320
Rmerge	0.077	0.876
Number of reflections	14130	1380
<I/σ(I)>	30.1	3.6
Completeness [%]	99.9	100
Redundancy	11.7	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	NULL