3RD8

Crystal structure of fumarate hydratase class II Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	72.490, 105.250, 139.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.174
Rwork	0.173
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3no9 modified by CHAINSAW
RMSD bond length	0.013
RMSD bond angle	1.335
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.089	0.523
Number of reflections	26708
<I/σ(I)>	14.11	2.8
Completeness [%]	97.5	99.2
Redundancy	4.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	MOLECULAR DIMENSIONS PACT SCREEN F9: 200MM NA/K TARTRATE, 100M BISTRISPROPANE PH 6.5, 20% PEG 3350; MYSMA.01507.A.A1 PS00681 AT 67.55MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K