7I01

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000388593

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	2022-09-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	44.204, 102.153, 147.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.250 - 2.160
R-factor	0.2214
Rwork	0.218
R-free	0.27500
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]	49.010	49.010	2.230
High resolution limit [Å]	2.160	8.930	2.160
Rmerge	0.086	0.025	1.918
Rmeas	0.094	0.027	2.083
Rpim	0.037	0.011	0.802
Total number of observations	233336	3550	20004
Number of reflections	36401	617	3081
<I/σ(I)>	13.2	51.1	0.8
Completeness [%]	99.8	99.6	98.6
Redundancy	6.4	5.8	6.5
CC(1/2)	0.999	0.999	0.348

Crystallization Conditions

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