7I02

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000873830

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	2022-09-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	43.753, 101.786, 145.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.050 - 2.380
R-factor	0.2038
Rwork	0.200
R-free	0.27160
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]	48.640	48.640	2.470
High resolution limit [Å]	2.380	8.910	2.380
Rmerge	0.402	0.174	2.973
Rmeas	0.438	0.190	3.256
Rpim	0.172	0.076	1.310
Total number of observations	170249	3297	16622
Number of reflections	26808	605	2768
<I/σ(I)>	8.2	33.6	0.8
Completeness [%]	99.6	99.4	99
Redundancy	6.4	5.4	6
CC(1/2)	0.984	0.994	0.268

Crystallization Conditions

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