3ODP

Crystal structure of a putative tagatose-6-phosphate ketose/aldose isomerase (NT01CX_0292) from CLOSTRIDIUM NOVYI NT at 2.35 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-06
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 32 2 1
Unit cell lengths	89.364, 89.364, 120.012
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.391 - 2.350
R-factor	0.2297
Rwork	0.228
R-free	0.26400
Structure solution method	SAD + MOLECULAR REPLACEMENT
Starting model (for MR)	3i0z
RMSD bond length	0.010
RMSD bond angle	1.175
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.391	77.391	2.480
High resolution limit [Å]	2.350	7.430	2.350
Rmerge		0.010	0.010
Total number of observations		5463	25346
Number of reflections	23656
<I/σ(I)>	12.7	14.4	0.7
Completeness [%]	100.0	99.8	100
Redundancy	7.4	6.5	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	50.00% PEG-200, 0.1M TRIS pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K