7I0H

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000006490906

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	2022-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	43.959, 101.967, 146.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.150 - 1.780
R-factor	0.2518
Rwork	0.250
R-free	0.28850
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]	48.780	48.780	1.820
High resolution limit [Å]	1.780	9.090	1.780
Rmerge	0.062	0.015	2.553
Rmeas	0.067	0.017	2.788
Rpim	0.026	0.007	1.104
Total number of observations	410714	3499	20852
Number of reflections	62047	575	3404
<I/σ(I)>	16	70.3	0.6
Completeness [%]	97.3	99.2	94.3
Redundancy	6.6	6.1	6.1
CC(1/2)	1.000	1.000	0.274

Crystallization Conditions

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