3OPS

Crystal structure of mandelate racemase/muconate lactonizing protein FROM GEOBACILLUS SP. Y412MC10 complexed with magnesium/tartrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	159.989, 66.375, 154.854
Unit cell angles	90.00, 96.59, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.2321
Rwork	0.228
R-free	0.31060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n4f
RMSD bond length	0.009
RMSD bond angle	1.281
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.030
High resolution limit [Å]	2.000	5.420	2.000
Rmerge	0.130	0.047	0.959
Number of reflections	83601
<I/σ(I)>	3.6
Completeness [%]	77.6	76.8	54
Redundancy	2.5	3.2	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.2 M MG CHLORIDE, 0.1 M TRIS-HCL, 25% PEG 3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K