1MA0

Ternary complex of Human glutathione-dependent formaldehyde dehydrogenase with NAD+ and dodecanoic acid

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-23
Detector	ADSC QUANTUM 4
Wavelength(s)	1.2652,1.2835,1.2836
Spacegroup name	P 43 21 2
Unit cell lengths	78.660, 78.660, 310.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.820 - 2.300
R-factor	0.191
Rwork	0.191
R-free	0.22400 *
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.490 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.100	0.320
Number of reflections	44569
<I/σ(I)>	33.62	9
Completeness [%]	99.8	98.4
Redundancy	20.4	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	4 *	PEG 8000, Potassium phosphate, zinc sulphate, Dithiothreitol, pH 7.1, VAPOR DIFFUSION, SITTING at 277K, VAPOR DIFFUSION, SITTING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	15-20 (mg/ml)
2	1	reservoir	potassium phosphate	0.1 (M)	pH6.9-7.1
3	1	reservoir		0.100 (mM)
4	1	reservoir	dithiothreitol	1 (mM)
5	1	reservoir	PEG8000	12-15 (%)