8X8X

Crystal structure of ROCK2 with GNS-2591 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 PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	54.722, 136.996, 149.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.130 - 2.600
Rwork	0.201
R-free	0.25300
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	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.115	0.043	0.739
Rmeas	0.125	0.047	0.802
Rpim	0.048	0.019	0.308
Total number of observations	238355
Number of reflections	36595	1974	1852
<I/σ(I)>	4.8
Completeness [%]	99.7	98	99.9
Redundancy	6.5	6	6.6
CC(1/2)	0.988	0.998	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	287	2 M Ammonium sulfate, 0.1 M Bis-tris (pH5.5)