7I0F

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000056439

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	44.020, 102.247, 146.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.280 - 1.900
R-factor	0.2319
Rwork	0.230
R-free	0.27430
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]	48.980	48.980	1.950
High resolution limit [Å]	1.900	8.930	1.900
Rmerge	0.076	0.027	2.061
Rmeas	0.083	0.029	2.247
Rpim	0.032	0.012	0.885
Total number of observations	343800	3568	21942
Number of reflections	53007	615	3470
<I/σ(I)>	13.5	54.2	0.9
Completeness [%]	100.0	99.6	99.5
Redundancy	6.5	5.8	6.3
CC(1/2)	0.999	0.999	0.403

Crystallization Conditions

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