7I0E

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000164607

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	44.028, 101.995, 145.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.140 - 1.960
R-factor	0.2506
Rwork	0.248
R-free	0.29590
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]	48.600	48.600	1.960
High resolution limit [Å]	1.910	8.960	1.910
Rmerge	0.105	0.018
Rmeas	0.114	0.020
Rpim	0.045	0.008
Total number of observations	329569	3598	17926
Number of reflections	51094	601	2813
<I/σ(I)>	12.7	69
Completeness [%]	98.3	99.6	81.4
Redundancy	6.5	6	6.4
CC(1/2)	0.999	0.999	0.450

Crystallization Conditions

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