5UPP

Crystal structure of human fumarate hydratase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	125.434, 148.006, 129.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.846 - 1.800
R-factor	0.1578
Rwork	0.156
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d6b
RMSD bond length	0.008
RMSD bond angle	0.871
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.11.1-2575-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.790	48.786	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.050	0.669
Rmeas	0.151	0.056	0.743
Rpim	0.064	0.025	0.321
Number of reflections	111411
<I/σ(I)>	5.1	6	1.1
Completeness [%]	100.0	99.9	100
Redundancy	5.3	5.1	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.1 M HEPES pH 7.5 1% (v/v) MPD 4% (w/v) PEG 10000