3NJB

Crystal structure of enoyl-coa hydratase from Mycobacterium smegmatis, iodide soak

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-03
Detector	RIGAKI SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	170.060, 170.060, 170.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.450 - 2.200
R-factor	0.151
Rwork	0.149
R-free	0.18100
Structure solution method	SAD, MR
RMSD bond length	0.015
RMSD bond angle	1.331
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]	45.450	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.098	0.347
Number of reflections	41229
<I/σ(I)>	30.12	10
Completeness [%]	99.3	98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			290	200MM NAOAC, 100M BISTRISPROPANE, 20% PEG 3350; protein AT 27MG/ML, SOAKED IN 100MM BISTRISPROPANE, 25% PEG 3350, 400MM NAI; CRYO: 15% EDO, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K, pH 8.5