7I0I

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000001698894

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)	1.11581
Spacegroup name	P 21 21 21
Unit cell lengths	43.640, 101.426, 144.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.840 - 1.880
R-factor	0.2269
Rwork	0.225
R-free	0.27190
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]	48.080	48.080	1.930
High resolution limit [Å]	1.880	9.030	1.880
Rmerge	0.083	0.025	2.400
Rmeas	0.091	0.028	2.618
Rpim	0.036	0.011	1.033
Total number of observations	339667	3361	20556
Number of reflections	52775	572	3304
<I/σ(I)>	12.3	50.2	0.7
Completeness [%]	99.9	99.6	98.8
Redundancy	6.4	5.9	6.2
CC(1/2)	0.999	0.999	0.289

Crystallization Conditions

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