7HZY

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000002977810

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	2022-09-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	44.021, 101.985, 147.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 2.030
R-factor	0.2296
Rwork	0.226
R-free	0.29260
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]	49.170	49.170	2.080
High resolution limit [Å]	2.030	9.090	2.030
Rmerge	0.063	0.021	3.048
Rmeas	0.069	0.023	3.336
Rpim	0.027	0.010	1.337
Total number of observations	286902	3369	19377
Number of reflections	43803	585	3185
<I/σ(I)>	15.5	75.4	0.6
Completeness [%]	99.9	99.6	99.2
Redundancy	6.5	5.8	6.1
CC(1/2)	0.999	0.999	0.396

Crystallization Conditions

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