8E1U

Propionibacterium freudenreichii PPi-dependent PEPCK in complex with malate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-09-05
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	134.131, 146.952, 151.094
Unit cell angles	82.70, 84.00, 70.80

Refinement procedure

Resolution	74.770 - 2.650
R-factor	0.1809
Rwork	0.181
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k31
RMSD bond length	0.002
RMSD bond angle	0.491
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.800	2.750
High resolution limit [Å]	2.650	2.650
Rmerge	0.118	0.757
Rmeas	0.137	0.884
Rpim	0.070	0.453
Number of reflections	304269	29413
<I/σ(I)>	10.4	2
Completeness [%]	97.1	93.8
Redundancy	3.8	3.7
CC(1/2)	0.930	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100 mM HEPES, pH 7.5, 200 mM magnesium chloride, 10% ethylene glycol, 7.5% isopropanol, 10-20% PEG2000