3BOF

Cobalamin-dependent methionine synthase (1-566) from Thermotoga maritima complexed with Zn2+ and Homocysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Detector technology	CCD
Collection date	2007-04-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	59.067, 86.308, 125.879
Unit cell angles	90.00, 100.03, 90.00

Refinement procedure

Resolution	46.680 - 1.700
R-factor	0.196
Rwork	0.195
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.419
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	EPMR
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.680	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.059	0.323
Number of reflections	136540
<I/σ(I)>	22.5	5.36
Completeness [%]	99.9	99.9
Redundancy	5.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	25% 1,2-propanediol, 10% glycerol, 5% PEG 3000, 100 mM potasium citrate pH 4.8, 1.5% 1,2,3-heptanetriol, 10 mM YCl3. Soaking with 20% 1,2-propanediol, 10% glycerol, 5% PEG 3000, 100 mM TRIS pH 7, 1.5% 1,2,3-heptanetriol, and 10mM Hcy , VAPOR DIFFUSION, HANGING DROP, temperature 277K