1M6W

Binary complex of Human glutathione-dependent formaldehyde dehydrogenase and 12-Hydroxydodecanoic 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	2001-05-24
Detector	ADSC QUANTUM 4
Wavelength(s)	1.2667, 1.2827, 1.2837
Spacegroup name	P 43 21 2
Unit cell lengths	78.632, 78.632, 309.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.191
Rwork	0.191
R-free	0.22600 *
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	1.410 *
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	0.092	0.288
Number of reflections	43971
<I/σ(I)>	37.4	7.5
Completeness [%]	98.9	90.6
Redundancy	23.6	10.4

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 DROP at 277K

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 (%)