9E32

Holo Polaromonas naphthalenivorans phosphoenolpyruvate carboxykinase

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	68.185, 73.396, 112.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.520 - 1.530
R-factor	0.1961
Rwork	0.195
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.697
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]	61.520	1.590
High resolution limit [Å]	1.530	1.530
Rmerge	0.139	1.593
Rmeas	0.145	1.661
Rpim	0.042	0.465
Number of reflections	86593	8427
<I/σ(I)>	8.03	0.29
Completeness [%]	93.4	61.9
Redundancy	11.9	12.3
CC(1/2)	0.998	0.823

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 and 30-40% PEG 8000. 15 mg/mL PnPEPCK