3QXB

Crystal structure of a Putative Xylose isomerase (YP_426450.1) from RHODOSPIRILLUM RUBRUM ATCC 11170 at 1.90 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-30
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	C 1 2 1
Unit cell lengths	76.188, 94.903, 173.197
Unit cell angles	90.00, 93.04, 90.00

Refinement procedure

Resolution	29.683 - 1.900
R-factor	0.1519
Rwork	0.150
R-free	0.19160
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.468
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.683	29.683	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.102	0.063	0.432
Total number of observations		2976	20124
Number of reflections	96564
<I/σ(I)>	8	8.9	2.2
Completeness [%]	99.8	95.8	100
Redundancy	2.9	2.8	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	277	0.2M NH4Acetate, 20.0% PEG-3350, No Buffer pH 7.1, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K