7I0C

PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000388332

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)	1.11582
Spacegroup name	P 21 21 21
Unit cell lengths	43.952, 102.429, 145.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.850 - 2.110
R-factor	0.2179
Rwork	0.215
R-free	0.26760
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]	48.520	48.520	2.160
High resolution limit [Å]	2.100	8.920	2.100
Rmerge	0.172	0.054	1.992
Rmeas	0.189	0.059	2.183
Rpim	0.075	0.024	0.878
Total number of observations	239657	3370	16781
Number of reflections	38782	606	2844
<I/σ(I)>	9.9	38.3	0.7
Completeness [%]	99.0	99.4	90.8
Redundancy	6.2	5.6	5.9
CC(1/2)	0.997	0.998	0.289

Crystallization Conditions

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