7HZZ

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000001712

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	2022-09-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	43.860, 102.241, 145.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.230 - 2.090
R-factor	0.2139
Rwork	0.211
R-free	0.26500
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]	48.530	48.530	2.140
High resolution limit [Å]	2.090	9.090	2.090
Rmerge	0.106	0.033	1.900
Rmeas	0.116	0.037	2.071
Rpim	0.046	0.015	0.811
Total number of observations	256355	3193	18841
Number of reflections	39878	577	2967
<I/σ(I)>	10.7	40	0.8
Completeness [%]	99.7	99.6	98.4
Redundancy	6.4	5.5	6.4
CC(1/2)	0.998	0.999	0.368

Crystallization Conditions

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