9E34

Polaromonas naphthalenivorans phosphoenolpyruvate carboxykinase in complex with PEP (P212121)

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	68.007, 73.439, 112.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.260 - 1.570
R-factor	0.1796
Rwork	0.178
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.928
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]	58.300	1.630
High resolution limit [Å]	1.570	1.570
Rmerge	0.099	1.701
Rmeas	0.103	1.774
Rpim	0.029	0.498
Number of reflections	79451	7835
<I/σ(I)>	8.43	0.33
Completeness [%]	100.0	99.7
Redundancy	12.5	12.5
CC(1/2)	0.999	0.644

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 PEP. 15 mg/mL PnPEPCK