3HDS

Crystal structure of 4-methylmuconolactone methylisomerase in complex with MES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	C 2 2 21
Unit cell lengths	81.872, 84.160, 150.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.070 - 1.450
R-factor	0.18602
Rwork	0.185
R-free	0.20912
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ifx
RMSD bond length	0.015
RMSD bond angle	1.608
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.070	42.070	1.500
High resolution limit [Å]	1.450	10.000	1.450
Rmerge	0.084	0.059	0.716
Number of reflections	91817
<I/σ(I)>	14.46	30.7	2.8
Completeness [%]	100.0	96.6	100
Redundancy	7.99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5	292	25% PEG 1500, 0.1M MMT, hanging drop, temperature 292K