7ZI1

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi1 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 41 2 2
Unit cell lengths	68.625, 68.625, 120.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.530 - 1.850
R-factor	0.2041
Rwork	0.203
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcg
RMSD bond length	0.009
RMSD bond angle	1.573
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.530	48.540	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmeas	0.188	0.094	2.050
Rpim	0.057	0.030	0.600
Total number of observations	275750	13435	13817
Number of reflections	25420	1446	1221
<I/σ(I)>	6.1	14	0.6
Completeness [%]	100.0	100	98.9
Redundancy	10.8	9.3	11.3

Crystallization Conditions

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