4Q1C

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 8 {2,2'-[{4-[(2R)-4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-2,3-dihydro-1,3-thiazol-2-yl]benzene-1,2-diyl}bis(oxy)]diethanol}

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-01-31
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.9785
Spacegroup name	P 41
Unit cell lengths	68.661, 68.661, 119.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.980 - 2.000
R-factor	0.20714
Rwork	0.205
R-free	0.23832
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jln
RMSD bond length	0.012
RMSD bond angle	1.723
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.120
High resolution limit [Å]	2.000	2.000
Number of reflections	36902
<I/σ(I)>	16.57	2.04
Completeness [%]	98.8	96.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285	1.5 M trisodium citrate dehydrate and 25 mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K