9E33

Polaromonas naphthalenivorans phosphoenolpyruvate carboxykinase in complex with PEP (C2221)

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	C 2 2 21
Unit cell lengths	74.501, 110.700, 162.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.410 - 1.740
R-factor	0.2036
Rwork	0.202
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.651
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]	81.410	1.800
High resolution limit [Å]	1.740	1.740
Rmerge	0.075	1.672
Rmeas	0.078	1.741
Rpim	0.022	0.480
Number of reflections	69062	6839
<I/σ(I)>	12.3	0.36
Completeness [%]	100.0	99.8
Redundancy	13	12.9
CC(1/2)	0.999	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	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