3RRP

Crystal structure of fumarate hydratase Fum from Mycobacterium abscessus with malate bound

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	2011-03-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 21 21 2
Unit cell lengths	97.800, 156.920, 57.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.1624
Rwork	0.160
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rd8
RMSD bond length	0.013
RMSD bond angle	1.380
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.147	0.033	0.527
Number of reflections	39296	522	2719
<I/σ(I)>	11.37	32.16	3.19
Completeness [%]	97.4	98.1	93.1
Redundancy	5.5		4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	MyabA.01507.a.A1 PW30392 at 29.54 mg/mL against Wizard III/IV screen condition G8, 2.1 M DL Malic acid, pH 7.0 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 220029g8, VAPOR DIFFUSION, SITTING DROP, temperature 289K