7I0D

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000019074717

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)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	43.947, 102.125, 146.401
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.210 - 2.110
R-factor	0.2313
Rwork	0.228
R-free	0.28920
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]	48.800	48.800	2.170
High resolution limit [Å]	2.110	8.960	2.110
Rmerge	0.168	0.032	3.564
Rmeas	0.182	0.035	3.898
Rpim	0.071	0.014	1.556
Total number of observations	248049	3534	18271
Number of reflections	38306	603	3040
<I/σ(I)>	9	45.5	0.6
Completeness [%]	98.8	99.6	98.1
Redundancy	6.5	5.9	6
CC(1/2)	0.997	0.999	0.190

Crystallization Conditions

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