7I06

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000001389101

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)	1.1159
Spacegroup name	P 21 21 21
Unit cell lengths	43.904, 102.048, 145.932
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.160 - 1.810
R-factor	0.221
Rwork	0.219
R-free	0.25550
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]	48.640	48.640	1.850
High resolution limit [Å]	1.810	9.070	1.810
Rmerge	0.054	0.024	1.827
Rmeas	0.059	0.026	2.000
Rpim	0.023	0.010	0.799
Total number of observations	389911	3424	20538
Number of reflections	60223	583	3390
<I/σ(I)>	17.1	60.1	0.8
Completeness [%]	99.7	99.6	96.1
Redundancy	6.5	5.9	6.1
CC(1/2)	0.999	0.999	0.326

Crystallization Conditions

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