6YAQ

Crystal sttructure of ZmCKO8 in complex with inhibitor 1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9793
Spacegroup name	P 65
Unit cell lengths	101.518, 101.518, 128.171
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.000 - 1.950
R-factor	0.184
Rwork	0.182
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yao
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.200	2.050
High resolution limit [Å]	1.950	1.950
Number of reflections	54431	7754
<I/σ(I)>	13
Completeness [%]	99.9
Redundancy	20
CC(1/2)	0.998	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	HEPES, PEG 4K