3R9Q

Structure of a probable enoyl-coa hydratase/isomerase from Mycobacterium abscessus ATCC 19977 / DSM 44196

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-10
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	98.318, 98.213, 103.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1623
Rwork	0.161
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qka
RMSD bond length	0.013
RMSD bond angle	1.482
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.099	0.031	0.402
Number of reflections	58642
<I/σ(I)>	8.8
Completeness [%]	99.6	99.9	99.4
Redundancy	6.6	6.6	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.2 M ammonium chloride, 20% PEG6000, 0.1 M HEPES, pH 7.0, cryoprotectant: 25% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K