7C1A

Crystal structure of FumaraseC (S319C) from Mannheimia succiniciproducens in complex with malate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-18
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	62.592, 106.238, 125.317
Unit cell angles	90.00, 94.98, 90.00

Refinement procedure

Resolution	33.120 - 2.144
R-factor	0.1847
Rwork	0.182
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfe
RMSD bond length	0.007
RMSD bond angle	1.498
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.140	5.830	2.150
Rmerge	0.149	0.093	0.302
Rmeas	0.181	0.111	0.375
Rpim	0.101	0.059	0.220
Number of reflections	86681	4526	4212
<I/σ(I)>	8.3
Completeness [%]	97.1	98.9	95.4
Redundancy	2.8	3.3	2.5
CC(1/2)		0.985	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	20% polyethylene glycol 3350, 0.2M Potassium fluoride