7HZW

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000039994

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	43.980, 102.083, 145.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.100 - 2.060
R-factor	0.2098
Rwork	0.207
R-free	0.25960
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]	48.470	48.470	2.120
High resolution limit [Å]	2.060	8.980	2.060
Rmerge	0.116	0.040	2.246
Rmeas	0.126	0.044	2.435
Rpim	0.049	0.018	0.926
Total number of observations	269275	3231	21375
Number of reflections	41030	588	3153
<I/σ(I)>	10	34.8	0.8
Completeness [%]	99.1	98.8	99.5
Redundancy	6.6	5.5	6.8
CC(1/2)	0.998	0.998	0.392

Crystallization Conditions

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