4J3Z

Crystal structure of mandelate racemase/muconate lactonizing enzyme from Jannaschia sp. CCS1

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	126.909, 126.626, 126.777
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	44.880 - 2.500
R-factor	0.213
Rwork	0.211
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rcy
RMSD bond length	0.007
RMSD bond angle	1.185
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.176	0.052	0.984
Number of reflections	140837
<I/σ(I)>	4.5
Completeness [%]	96.1	96	96.9
Redundancy	2.5	2.6	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	1.0 M Ammonium phosphate, 0.1 M citrate, pH 5.5, 0.2 M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 298K