4M0X

Crystal structure of 2-chloromuconate cycloisomerase from Rhodococcus opacus 1CP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 4 21 2
Unit cell lengths	121.110, 121.110, 110.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.1811
Rwork	0.177
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1muc
RMSD bond length	0.011
RMSD bond angle	1.703
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.706	29.202	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.048	0.494
Total number of observations		5411	24787
Number of reflections	25628
<I/σ(I)>	9.6	11.9	1.5
Completeness [%]	99.3	95.5	99.8
Redundancy	6.7	6.2	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	15% PEG 8000, pH 8.0, vapor diffusion, temperature 296K