3R6O

Crystal structure of a probable 2-hydroxyhepta-2,4-diene-1, 7-dioateisomerase from Mycobacterium abscessus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 41
Unit cell lengths	90.680, 90.680, 76.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.790 - 1.950
R-factor	0.152
Rwork	0.150
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qdf
RMSD bond length	0.015
RMSD bond angle	1.499
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	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.070	0.502
Number of reflections	22511
<I/σ(I)>	18.09	2.6
Completeness [%]	99.9	99.9
Redundancy	5.5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	EBS JCSG+ SCREEN B8: 200MM MGCL2, 100MM TRIS PH 7.0, 10% PEG 8000, MYABA.00471.B.A1 PS00908 AT 38.0MG/ML, CRYO PROTECTION: 25% PEG 400, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K