3DG6

Crystal structure of muconate lactonizing enzyme from Mucobacterium Smegmatis complexed with muconolactone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-03
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97915
Spacegroup name	I 4 2 2
Unit cell lengths	123.840, 123.840, 117.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.380 - 1.600
R-factor	0.185
Rwork	0.185
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	CNS (1.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000
High resolution limit [Å]	1.600
Rmerge	0.098
Number of reflections	59180
Completeness [%]	98.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.0M Ammonium sulfate, 0.1M HEPES, 0.5% PEG 8000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K