7ZI8

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0602 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)	0.980112
Spacegroup name	P 41 2 2
Unit cell lengths	68.618, 68.618, 121.247
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.520 - 1.990
R-factor	0.2044
Rwork	0.201
R-free	0.26340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.008
RMSD bond angle	1.533
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]	48.520	48.520	2.110
High resolution limit [Å]	1.990	5.940	1.990
Rmerge	0.118	0.051	3.387
Rmeas	0.120	0.052	3.459
Total number of observations	521226
Number of reflections	20446	897	3201
<I/σ(I)>	18.99	63.72	0.87
Completeness [%]	99.9	99.8	99.3
Redundancy	25.493	21.712	24.524
CC(1/2)	0.999	0.998	0.410

Crystallization Conditions

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