7ZI3

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0642 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	2021-02-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978566
Spacegroup name	P 41 2 2
Unit cell lengths	68.940, 68.940, 120.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.750 - 1.900
R-factor	0.1917
Rwork	0.190
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.009
RMSD bond angle	1.601
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]	48.750	48.750	2.020
High resolution limit [Å]	1.900	5.680	1.900
Rmerge	0.085	0.044	2.593
Rmeas	0.086	0.046	2.642
Number of reflections	23515	1016	3700
<I/σ(I)>	19.73	62.36	1.12
Completeness [%]	99.9	99.7	99.8
Redundancy	25.766	21.01	26.927
CC(1/2)	0.999	0.997	0.626

Crystallization Conditions

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