7I08

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000004976927

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)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	44.149, 102.333, 146.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.300 - 2.280
R-factor	0.2404
Rwork	0.237
R-free	0.30570
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]	48.770	48.770	2.350
High resolution limit [Å]	2.280	9.100	2.280
Rmerge	0.301	0.119	2.297
Rmeas	0.332	0.137	2.535
Rpim	0.138	0.067	1.053
Total number of observations	189608	2250	15274
Number of reflections	31128	573	2656
<I/σ(I)>	6.1	11	0.9
Completeness [%]	99.3	98.3	93.4
Redundancy	6.1	3.9	5.8
CC(1/2)	0.982	0.976	0.200

Crystallization Conditions

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