9JCU

Compound bound to ROCK2 kinase domain

Experimental procedure

Experimental method	MAD
Source type	LIQUID ANODE
Source details	Excillum MetalJet D2 70 kV
Temperature [K]	288
Detector technology	PIXEL
Collection date	2018-11-12
Detector	CS-PAD CXI-1
Wavelength(s)	0.978
Spacegroup name	P 21 21 2
Unit cell lengths	147.114, 144.409, 134.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.890 - 3.020
R-factor	0.1856
Rwork	0.184
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.252
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.890	3.110
High resolution limit [Å]	3.020	3.020
Number of reflections	56063	18
<I/σ(I)>	12
Completeness [%]	98.4
Redundancy	1.62
CC(1/2)	1.000	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.2	288	PEG 300, potassium phosphate