7I0B

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000042783023

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)	1.11585
Spacegroup name	P 21 21 21
Unit cell lengths	43.890, 101.655, 145.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.970 - 2.110
R-factor	0.2176
Rwork	0.215
R-free	0.26490
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]	48.410	48.410	2.170
High resolution limit [Å]	2.110	8.950	2.110
Rmerge	0.116	0.035	1.717
Rmeas	0.127	0.038	1.869
Rpim	0.051	0.015	0.728
Total number of observations	242361	3332	19801
Number of reflections	38297	593	3077
<I/σ(I)>	10.1	36.9	0.9
Completeness [%]	99.8	99.4	98.7
Redundancy	6.3	5.6	6.4
CC(1/2)	0.998	0.999	0.338

Crystallization Conditions

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