7I05

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000016889973

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	44.045, 102.034, 146.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.170 - 1.970
R-factor	0.2171
Rwork	0.214
R-free	0.26660
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]	48.760	48.760	2.010
High resolution limit [Å]	1.960	9.000	1.960
Rmerge	0.086	0.030	2.372
Rmeas	0.093	0.033	2.591
Rpim	0.037	0.013	1.026
Total number of observations	307486	3467	20374
Number of reflections	47983	593	3317
<I/σ(I)>	11.2	43.3	0.6
Completeness [%]	99.9	99.6	98.5
Redundancy	6.4	5.8	6.1
CC(1/2)	0.999	0.999	0.227

Crystallization Conditions

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