4XRX

Crystal structure of a metabolic reductase with (E)-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-10-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	82.405, 82.405, 304.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.260 - 3.200
R-factor	0.1954
Rwork	0.191
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.458
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	46.300
High resolution limit [Å]	3.200
Number of reflections	18114
<I/σ(I)>	10.1
Completeness [%]	96.0
Redundancy	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.6	293	10 mM NADPH and 10 mM CaCl2 in a solution of 1.75 M (NH4)2SO4 and 0.1 M NaAc (pH 5.6), VAPOR DIFFUSION, HANGING DROP, temperature 293K