7I04

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000002561227

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)	1.11588
Spacegroup name	P 21 21 21
Unit cell lengths	44.114, 101.017, 146.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.750 - 1.900
R-factor	0.2214
Rwork	0.219
R-free	0.27050
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]	48.810	48.810	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.097	0.056	2.216
Rmeas	0.106	0.061	2.410
Rpim	0.042	0.025	0.934
Total number of observations	336156	3347	20662
Number of reflections	52285	569	3255
<I/σ(I)>	8.4	24.6	0.5
Completeness [%]	99.5	99.4	97.8
Redundancy	6.4	5.9	6.3
CC(1/2)	0.997	0.997	0.303

Crystallization Conditions

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