7I0L

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000016697555

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)	1.11581
Spacegroup name	P 21 21 21
Unit cell lengths	44.037, 101.890, 146.567
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 1.970
R-factor	0.2246
Rwork	0.222
R-free	0.27420
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]	48.860	48.860	2.020
High resolution limit [Å]	1.970	9.040	1.970
Rmerge	0.082	0.021	2.322
Rmeas	0.090	0.023	2.531
Rpim	0.035	0.009	0.991
Total number of observations	307998	3501	20514
Number of reflections	47442	590	3303
<I/σ(I)>	13.9	65.5	0.7
Completeness [%]	99.8	99.6	99.7
Redundancy	6.5	5.9	6.2
CC(1/2)	0.999	1.000	0.319

Crystallization Conditions

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