1DIA

HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY249543

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	1999-03-31
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	67.871, 136.396, 61.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.227
Rwork	0.227
R-free	0.26400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.230
High resolution limit [Å]	2.200	2.200
Rmerge	0.044	0.146
Total number of observations	175474 *
Number of reflections	29512 *
<I/σ(I)>	5
Completeness [%]	99.3	95.5
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.2	293	protein/inhibitor ratio is 1:100 *

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)