4Q1E

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10 {2-{[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol 4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine}

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2013-05-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	68.736, 68.736, 122.206
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.920 - 1.850
R-factor	0.17609
Rwork	0.174
R-free	0.21765
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jln
RMSD bond length	0.013
RMSD bond angle	1.673
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	1.960
High resolution limit [Å]	1.850	1.850
Number of reflections	46762
<I/σ(I)>	21.62	1.99
Completeness [%]	96.9	82.8

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