9E35

Polaromonas naphthalenivorans phosphoenolpyruvate carboxykinase in complex with beta-sulfopyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	68.784, 86.097, 113.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.580 - 1.710
R-factor	0.191
Rwork	0.189
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.799
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]	68.600	1.770
High resolution limit [Å]	1.710	1.710
Rmerge	0.172	2.740
Rmeas	0.179	2.855
Rpim	0.050	0.805
Number of reflections	72872	6932
<I/σ(I)>	5.7	0.26
Completeness [%]	96.1	73.9
Redundancy	12.6	12.6
CC(1/2)	0.998	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM TRIS-Cl pH 8.0, 0.4 M LiCl2, 5 mM MgCl2, 1 mM MnCl2, 30-40% PEG 8000 and 10 mM beta-sulfopyruvate. 15 mg/mL PnPEPCK