7ZIB

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0635 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	P 41 2 2
Unit cell lengths	68.506, 68.506, 120.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.210 - 1.950
R-factor	0.1809
Rwork	0.178
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.011
RMSD bond angle	1.648
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]	45.210	45.210	2.050
High resolution limit [Å]	1.930	5.760	1.930
Rmerge	0.077	0.036	1.270
Rmeas	0.082	0.038	1.350
Number of reflections	22140	947	3493
<I/σ(I)>	16.12	49.33	1.5
Completeness [%]	99.8	98.6	99.7
Redundancy	9.386	8.667	9.264
CC(1/2)	0.999	0.999	0.565

Crystallization Conditions

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