7ZI7

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0345 inhibitor

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	2020-06-07
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.980111
Spacegroup name	P 41 2 2
Unit cell lengths	68.627, 68.627, 120.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.530 - 1.800
R-factor	0.1894
Rwork	0.187
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.011
RMSD bond angle	1.658
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]	48.530	48.530	1.910
High resolution limit [Å]	1.800	5.380	1.800
Rmerge	0.067	0.048	1.372
Rmeas	0.068	0.049	1.393
Number of reflections	27338	1168	4315
<I/σ(I)>	26.1	71.8	2.24
Completeness [%]	100.0	99.7	100
Redundancy	26	22.025	27.159
CC(1/2)	0.999	0.997	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285	0.95 M Sodium citrate, 63 mM HEPES