8X8Z

Crystal structure of ROCK2 with GNS-2664 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	53.612, 135.503, 148.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.274 - 2.700
Rwork	0.202
R-free	0.25500
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	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.123	0.039	0.829
Rmeas	0.132	0.042	0.892
Rpim	0.048	0.016	0.324
Total number of observations	226072
Number of reflections	30821	1696	1499
<I/σ(I)>	4.6
Completeness [%]	99.3	98.4	99.6
Redundancy	7.3	6.5	7.2
CC(1/2)	1.000	0.999	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	287	1.2 M Sodium citrate (pH 6.2), 2 mM DTT