7ZIA

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0634 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980130
Spacegroup name	P 41 2 2
Unit cell lengths	69.003, 69.003, 121.166
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.790 - 1.700
R-factor	0.1885
Rwork	0.187
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.012
RMSD bond angle	1.778
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.790	48.790	1.800
High resolution limit [Å]	1.700	5.070	1.700
Rmerge	0.057	0.033	1.789
Rmeas	0.058	0.034	1.833
Total number of observations	825173
Number of reflections	32937	1400	5158
<I/σ(I)>	28.58	89.55	1.47
Completeness [%]	99.8	99.4	98.8
Redundancy	25.053	21.488	21.145
CC(1/2)	1.000	1.000	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285	0.9 M Sodium citrate, 60 mM HEPES