7I07

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000001683100

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)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	43.464, 101.571, 144.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.920 - 1.910
R-factor	0.2342
Rwork	0.232
R-free	0.28350
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]	48.220	48.220	1.960
High resolution limit [Å]	1.910	8.960	1.910
Rmerge	0.088	0.031	2.105
Rmeas	0.096	0.035	2.471
Rpim	0.039	0.014	1.273
Total number of observations	302210	3096	11488
Number of reflections	50634	585	3277
<I/σ(I)>	9.9	37.2	0.4
Completeness [%]	99.8	99.2	97.7
Redundancy	6	5.3	3.5
CC(1/2)	0.999	0.999	0.306

Crystallization Conditions

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