7I0A

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000004774482

This is a non-PDB format compatible entry.

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	2022-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11585
Spacegroup name	P 21 21 21
Unit cell lengths	43.970, 101.637, 146.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.020 - 2.150
R-factor	0.2489
Rwork	0.246
R-free	0.30540
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]	48.890	48.890	2.220
High resolution limit [Å]	2.150	8.880	2.150
Rmerge	0.533	0.273	2.791
Rmeas	0.587	0.306	3.047
Rpim	0.240	0.136	1.204
Total number of observations	224016	2950	18254
Number of reflections	36331	606	2985
<I/σ(I)>	7.2	27.6	0.6
Completeness [%]	99.4	98.6	94.7
Redundancy	6.2	4.9	6.1
CC(1/2)	0.898	0.915	0.332

Crystallization Conditions

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