7ZI9

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0624 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	2020-09-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980111
Spacegroup name	P 41 2 2
Unit cell lengths	69.051, 69.051, 121.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.830 - 1.800
R-factor	0.186
Rwork	0.184
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.010
RMSD bond angle	1.657
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]	48.830	48.830	1.910
High resolution limit [Å]	1.800	5.360	1.800
Rmerge	0.166	0.064	2.368
Rmeas	0.169	0.066	2.424
Total number of observations	705343
Number of reflections	28088	1206	4364
<I/σ(I)>	17.62	52.17	1.12
Completeness [%]	99.6	99.8	97.6
Redundancy	25.112	21.623	21.657
CC(1/2)	0.999	1.000	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	1 M Sodium citrate, 67 mM HEPES