3FDB

Crystal structure of a putative plp-dependent beta-cystathionase (aecd, dip1736) from corynebacterium diphtheriae at 1.99 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-03
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97934,0.97922
Spacegroup name	P 31 2 1
Unit cell lengths	69.180, 69.180, 215.460
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.961 - 1.990
R-factor	0.149
Rwork	0.147
R-free	0.17500
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.471
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.961	29.961	1.980
High resolution limit [Å]	1.990	4.100	1.910
Rmerge	0.061	0.027	0.730
Number of reflections	47285	9039	9056
<I/σ(I)>	10.77	29.9	1.5
Completeness [%]	99.1	99.4	98.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.2000M MgCl2, 10.0000% PEG-3000, 0.1M Cacodylate pH 6.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K