8X8Y

Crystal structure of ROCK2 with GNS-2660 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.748, 135.419, 150.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.151 - 3.200
Rwork	0.185
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l6q
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (v1.21)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.260
High resolution limit [Å]	3.200	8.670	3.200
Rmerge	0.195	0.050	0.955
Rmeas	0.214	0.056	1.044
Rpim	0.086	0.023	0.416
Total number of observations	113281
Number of reflections	18792	1060	921
<I/σ(I)>	3.8
Completeness [%]	99.7	99.4	100
Redundancy	6	5.5	6.3
CC(1/2)	0.977	0.997	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	287	1.2 M Sodium citrate (pH 6.0), 2 mM DTT