6YAP

Crystal structure of ZmCKO4a 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	2017-12-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978
Spacegroup name	P 43 21 2
Unit cell lengths	79.670, 79.670, 203.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.810 - 1.900
R-factor	0.202
Rwork	0.201
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yao
RMSD bond length	0.010
RMSD bond angle	0.980
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]	27.810	2.010
High resolution limit [Å]	1.900	1.900
Number of reflections	52720	8327
<I/σ(I)>	24.6
Completeness [%]	99.9
Redundancy	25.8
CC(1/2)	1.000	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	HEPES, MPD