7HZV

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000438614

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-20-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	43.690, 101.735, 145.949
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.030 - 2.280
R-factor	0.2061
Rwork	0.203
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.8)
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]	48.650	48.650	2.360
High resolution limit [Å]	2.280	8.830	2.280
Rmerge	0.175	0.044	2.894
Rmeas	0.191	0.049	3.142
Rpim	0.074	0.020	1.209
Total number of observations	196654	3270	19328
Number of reflections	30508	610	2925
<I/σ(I)>	7.9	31.7	0.7
Completeness [%]	99.8	99	100
Redundancy	6.4	5.4	6.6
CC(1/2)	0.996	0.997	0.319

Crystallization Conditions

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