7I0J

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000090873

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	43.472, 101.247, 144.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.770 - 1.990
R-factor	0.2337
Rwork	0.231
R-free	0.28660
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]	48.130	48.130	2.040
High resolution limit [Å]	1.990	8.910	1.990
Rmerge	0.128	0.031	2.557
Rmeas	0.139	0.034	2.793
Rpim	0.054	0.014	1.109
Total number of observations	287981	3537	19849
Number of reflections	44628	592	3217
<I/σ(I)>	10.1	44.9	0.8
Completeness [%]	100.0	99.6	99.8
Redundancy	6.5	6	6.2
CC(1/2)	0.998	0.999	0.307

Crystallization Conditions

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