3DXO

CRYSTAL STRUCTURE OF A PUTATIVE ISOMERASE OF THE SNOAL-LIKE FAMILY (ATU_0744) FROM AGROBACTERIUM TUMEFACIENS STR. C58 AT 2.70 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	2008-06-27
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97968,0.97946
Spacegroup name	P 61 2 2
Unit cell lengths	119.570, 119.570, 94.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.724 - 2.700
R-factor	0.233
Rwork	0.231
R-free	0.26200
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.652
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]	28.724		2.800
High resolution limit [Å]	2.700	5.770	2.700
Rmerge	0.113	0.048	0.454
Number of reflections	11229	1961	2098
<I/σ(I)>	7.04	13.2	1.9
Completeness [%]	97.6	90.8	97.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	277	5.0000% PEG-6000, 0.1M Citrate pH 4.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K