6MSN

Crystal structure of cytosolic 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	2015-08-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	65.727, 84.680, 239.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.955 - 1.591
R-factor	0.1539
Rwork	0.153
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l2r
RMSD bond length	0.004
RMSD bond angle	0.717
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	1.630
High resolution limit [Å]	1.590	1.590
Number of reflections	178641
<I/σ(I)>	10.16
Completeness [%]	99.8	99.5
Redundancy	5.4	4.8
CC(1/2)		0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	298	12 % PEG 3,350, 10 mM ammonium citrate tribasic, 16 mM sodium acetate trihydrate, 20 mM sodium formate, 6.4 mM ammonium tartrate dibasic, 12 mM RS-thiomalate