1DIB

HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY345899

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 21
Unit cell lengths	67.490, 136.370, 61.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.700
R-factor	0.207 *
Rwork	0.208
R-free	0.23100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.740
High resolution limit [Å]	2.700	2.700
Rmerge	0.100	0.332
Total number of observations	185463 *
Number of reflections	15688
<I/σ(I)>	3
Completeness [%]	97.1	95.9
Redundancy	6 *	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.2	293	protein/inhibitor ratio is 1:10 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG3350	25 (%(w/v))
2	1	reservoir	ammonium acetate	0.2 (M)
3	1	reservoir	glycerol	5 (%)
4	1	reservoir	sodium citrate	0.1 (M)