7ZI6

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0325 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	2020-07-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.975631
Spacegroup name	P 41 2 2
Unit cell lengths	68.629, 68.629, 122.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.530 - 2.100
R-factor	0.1979
Rwork	0.196
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.008
RMSD bond angle	1.593
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	2.230
High resolution limit [Å]	2.100	6.250	2.100
Rmerge	0.107	0.053	1.918
Rmeas	0.110	0.054	1.955
Number of reflections	17508	777	2727
<I/σ(I)>	19.65	55.36	1.9
Completeness [%]	98.0	99.2	96.8
Redundancy	25.797	21.102	26.742
CC(1/2)	0.999	0.999	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285	1.1 M Sodium citrate, 73 mM HEPES