7HZX

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000164888

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11582
Spacegroup name	P 21 21 21
Unit cell lengths	44.076, 102.734, 146.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.470 - 2.360
R-factor	0.2335
Rwork	0.229
R-free	0.31990
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.840	48.840	2.450
High resolution limit [Å]	2.360	8.840	2.360
Rmerge	0.154	0.121	1.231
Rmeas	0.171	0.135	1.390
Rpim	0.072	0.058	0.635
Total number of observations	142532	3404	13089
Number of reflections	27878	624	2843
<I/σ(I)>	7.2	13.3	1.8
Completeness [%]	99.1	99.1	97.2
Redundancy	5.1	5.5	4.6
CC(1/2)	0.987	0.983	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	292	100 mM TRIS, 25% PEG 1000