7I03

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000027858187

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)	1.11584
Spacegroup name	P 21 21 21
Unit cell lengths	43.930, 102.233, 146.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.250 - 2.160
R-factor	0.2257
Rwork	0.223
R-free	0.28320
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]	48.670	48.670	2.230
High resolution limit [Å]	2.160	8.910	2.160
Rmerge	0.186	0.034	2.997
Rmeas	0.203	0.037	3.270
Rpim	0.081	0.016	1.287
Total number of observations	234543	3602	18729
Number of reflections	36113	607	2988
<I/σ(I)>	10	46.4	0.6
Completeness [%]	99.7	99.4	97
Redundancy	6.5	5.9	6.3
CC(1/2)	0.993	0.998	0.179

Crystallization Conditions

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