7I0K

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000001722141

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)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	43.992, 101.643, 146.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.020 - 1.990
R-factor	0.2298
Rwork	0.227
R-free	0.28480
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]	48.880	48.880	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.107	0.025	3.912
Rmeas	0.116	0.027	4.271
Rpim	0.045	0.011	1.690
Total number of observations	297759	3633	20608
Number of reflections	46064	614	3319
<I/σ(I)>	10.1	52.7	0.4
Completeness [%]	99.9	99.6	99.6
Redundancy	6.5	5.9	6.2
CC(1/2)	0.999	0.999	0.222

Crystallization Conditions

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