6MSO

Crystal structure of mitochondrial fumarate hydratase from Leishmania major in a complex with inhibitor thiomalate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	78.741, 138.443, 138.073
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.881 - 2.053
R-factor	0.1668
Rwork	0.159
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l2r
RMSD bond length	0.008
RMSD bond angle	1.021
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.050	2.050
Number of reflections	180831
<I/σ(I)>	9.75	1.33
Completeness [%]	98.6
Redundancy	6.3
CC(1/2)		0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	0.1 M HEPES pH 7.5, 2.2 M ammonium sulfate, 4 % PEG 400, 10 mM RS-thiomalate