6PNZ

The structure of the Aspartate Transcarbamoylase trimer from Staphylococcus aureus complexed with PALA at 2.27 Resolution.

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	2017-08-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 32 2 1
Unit cell lengths	111.998, 111.998, 151.358
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	96.990 - 2.270
R-factor	0.18243
Rwork	0.181
R-free	0.20779
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r7d
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.990	2.390
High resolution limit [Å]	2.270	2.270
Rmerge	0.060	0.652
Rmeas	0.064
Rpim	0.023	0.252
Number of reflections	49596	7392
<I/σ(I)>	21.9	2.8
Completeness [%]	96.9	100
Redundancy	7.3	7.5
CC(1/2)	1.000	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1uL Protein Solution: ATC Staac (8 mg/ml) with 200uM PALA 50mM Tris 7.5, 200mM NaCl, 1mM dithiothreitol (DTT) + 1uL Well Solution: 2M ammonium sulfate., 5% PEG 400, 0.1M 2-(N-morpholino) ethane sulfonic acid (MES) pH6.5