4Q1F

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 12R {N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide}

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2014-01-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	68.782, 68.782, 121.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.433 - 2.100
R-factor	0.2057
Rwork	0.203
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jln
RMSD bond length	0.006
RMSD bond angle	1.027
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.230
High resolution limit [Å]	2.100	2.100
Number of reflections	32727
<I/σ(I)>	21.66	2.12
Completeness [%]	99.5	98.7

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