11KO

Structure of Escherichia coli phosphoenolpyruvate carboxykinase with bound ATP, Mg2+, and Mn2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU PhotonJet-R
Temperature [K]	110
Detector technology	PIXEL
Collection date	2025-07-25
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	C 1 2 1
Unit cell lengths	125.170, 95.680, 46.560
Unit cell angles	90.00, 95.80, 90.00

Refinement procedure

Resolution	21.950 - 1.580
R-factor	0.1665
Rwork	0.166
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.838
Data reduction software	CrysalisPro (1.171.43.144a)
Data scaling software	CrysalisPro (1.171.43.144a)
Phasing software	PHENIX (1.21.2_5419)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.970	1.640
High resolution limit [Å]	1.580	1.580
Rmerge	0.023	0.148
Number of reflections	74588	7466
<I/σ(I)>	37.2	6.71
Completeness [%]	99.8	99.2
Redundancy	10.8	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	4 ul drop with 4 mg/mL protein, 1 mM ADP, 1 mM phosphoenol pyruvate, 2.5 mM MgCl2, 2.5 mM MnCl2, 1 mM EDTA, 100 mM sodium acetate (pH 4.5), 200 mM ammonium acetate and 12% PEG 4000 was allowed to equilibrate with a 1 mL reservoir of 100 mM sodium acetate, 200 mM ammonium acetate and 31% PEG 4000