4Q1A

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 6 {2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol}

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	CCD
Collection date	2013-01-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9785
Spacegroup name	P 41
Unit cell lengths	68.665, 68.665, 120.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.560 - 1.900
R-factor	0.2051
Rwork	0.203
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jln
RMSD bond length	0.011
RMSD bond angle	1.649
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	2.010
High resolution limit [Å]	1.900	1.900
Number of reflections	43643
<I/σ(I)>	20.64	2.54
Completeness [%]	99.3	98.4
Redundancy		62.9

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