8X92

Crystal structure of ROCK2 with GNS-2666 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	53.727, 136.467, 148.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.382 - 2.200
Rwork	0.209
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l6q
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (v1.21)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.200	6.540	2.200
Rmerge	0.055	0.031	1.238
Rmeas	0.064	0.037	1.473
Number of reflections	106703	4049	16959
<I/σ(I)>	11.39
Completeness [%]	99.5
Redundancy	3.52
CC(1/2)	0.998	0.998	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	287	2.5 M Ammonium sulfate, 0.1 M Bis-tris (pH5.5)