7I0G

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000158650

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	43.691, 101.948, 145.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.090 - 2.050
R-factor	0.2193
Rwork	0.216
R-free	0.27080
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]	48.350	48.350	2.110
High resolution limit [Å]	2.050	8.960	2.050
Rmerge	0.124	0.036	2.379
Rmeas	0.135	0.039	2.614
Rpim	0.053	0.016	1.069
Total number of observations	265969	3463	18227
Number of reflections	41368	593	3125
<I/σ(I)>	9.5	39.2	0.7
Completeness [%]	99.9	99.6	99.3
Redundancy	6.4	5.8	5.8
CC(1/2)	0.998	0.999	0.231

Crystallization Conditions

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