7ZI5

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 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	2020-02-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.991869
Spacegroup name	P 41 2 2
Unit cell lengths	68.755, 68.755, 123.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.620 - 2.000
R-factor	0.1952
Rwork	0.193
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.009
RMSD bond angle	1.575
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]	48.620	48.620	2.120
High resolution limit [Å]	2.000	5.960	2.000
Rmerge	0.119	0.069	1.657
Rmeas	0.121	0.070	1.690
Total number of observations	515360
Number of reflections	20613	902	3180
<I/σ(I)>	14.83	39.65	1.31
Completeness [%]	99.4	99.1	96.7
Redundancy	25.002	23.164	25.528
CC(1/2)	0.998	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285	1 M Sodium citrate, 67 mM HEPES