3HK4

CRYSTAL STRUCTURE OF A PUTATIVE SNOAL-LIKE POLYKETIDE CYCLASE [CARBOHYDRATE PHOSPHATASE] (MLR7391) FROM MESORHIZOBIUM LOTI AT 1.96 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97894,0.97833
Spacegroup name	P 1
Unit cell lengths	42.183, 54.778, 63.844
Unit cell angles	88.77, 84.91, 73.56

Refinement procedure

Resolution	28.352 - 1.960
R-factor	0.179
Rwork	0.177
R-free	0.22000
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.659
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]	28.352	28.352	2.030
High resolution limit [Å]	1.960	4.210	1.960
Rmerge	0.045	0.019	0.201
Number of reflections	37927	7401	6820
<I/σ(I)>	9.82	25.8	1.9
Completeness [%]	89.1	94	86
Redundancy	2.02

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	293	0.3000 M magnesium chloride, 24.0000% polyethylene glycol 8000, 0.1M TRIS pH 8.6, VAPOR DIFFUSION, SITTING DROP,NANODROP, temperature 293K