6ECQ

The human methylenetetrahydrofolate dehydrogenase/cyclohydrolase (FolD) 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
Wavelength(s)	1.5418
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	19.600 - 2.700
R-factor	0.18592
Rwork	0.179
R-free	0.24725
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1dib
RMSD bond length	0.011
RMSD bond angle	1.550
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

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
Number of reflections	15688
<I/σ(I)>	3
Completeness [%]	97.1	95.9
Redundancy	5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	293	PEG 3350, GLYCEROL, SODIUM CITRATE, AMMONIUM ACETATE, pH 5.2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 20K.