8GK8

R21A Staphylococcus aureus pyruvate carboxylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-13
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	93.976, 253.668, 125.657
Unit cell angles	90.00, 110.99, 90.00

Refinement procedure

Resolution	60.620 - 2.680
R-factor	0.2512
Rwork	0.248
R-free	0.30110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.714
Data reduction software	XDS (V10.Jan2022)
Data scaling software	Aimless (v0.7.7)
Phasing software	PHASER (v.1.20.1)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	126.830	2.932
High resolution limit [Å]	2.676	2.680
Rmerge	0.166
Rmeas	0.194
Rpim	0.100
Number of reflections	108946	108939
<I/σ(I)>	7.1
Completeness [%]	70.7
Redundancy	3.7
CC(1/2)	0.992	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7	295	13.3% MEPEG 2K, 133 mM KNO3-, 50 mM MOPS pH 7.0, 1.5% v/v 2-propanol, 0.625 mM acetyl CoA, 1.25 mM adenosine triphosphate (ATP)