7I09

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000020269204

This is a non-PDB format compatible entry.

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)	1.11585
Spacegroup name	P 21 21 21
Unit cell lengths	43.447, 101.734, 144.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.970 - 2.040
R-factor	0.2175
Rwork	0.214
R-free	0.27520
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]	48.080	48.080	2.100
High resolution limit [Å]	2.040	8.900	2.040
Rmerge	0.110	0.036	2.422
Rmeas	0.120	0.039	2.651
Rpim	0.047	0.016	1.062
Total number of observations	266384	3345	18890
Number of reflections	41564	598	3146
<I/σ(I)>	10	38.5	0.7
Completeness [%]	99.9	99.6	99.2
Redundancy	6.4	5.6	6
CC(1/2)	0.998	0.998	0.325

Crystallization Conditions

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