3S5S

Crystal structure of putative mandelate racemase/muconate lactonizing enzyme (PSI/COM target 200551) from Sorangium cellulosum

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	2010-11-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	96.365, 96.365, 152.354
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.180 - 2.400
R-factor	0.1962
Rwork	0.193
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ik4
RMSD bond length	0.018
RMSD bond angle	1.720
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.162	0.033
Number of reflections	28882
<I/σ(I)>	5.2
Completeness [%]	99.9	98.8	100
Redundancy	10.5	9.7	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	0.1 M Sodium citrate tribasic dihydrate pH 5.6, 0.5M Ammonium Sulfate, 1.0 M Lithium sulfate monohydrate, VAPOR DIFFUSION, SITTING DROP, temperature 298K