7I00

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000084843283

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	44.045, 102.262, 146.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.270 - 2.150
R-factor	0.2188
Rwork	0.216
R-free	0.27440
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]	48.760	48.760	2.220
High resolution limit [Å]	2.150	8.880	2.150
Rmerge	0.131	0.043	1.784
Rmeas	0.143	0.047	1.941
Rpim	0.057	0.020	0.756
Total number of observations	232451	3348	20359
Number of reflections	36719	615	3151
<I/σ(I)>	9.1	31.1	0.8
Completeness [%]	99.9	99.4	99.3
Redundancy	6.3	5.4	6.5
CC(1/2)	0.997	0.998	0.311

Crystallization Conditions

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