7HU9

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z952016136

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.393, 99.428, 128.685
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.940 - 1.679
R-factor	0.2622
Rwork	0.261
R-free	0.28950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (23-JAN-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.700	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.196	4.923
Rmeas	0.203	5.119
Rpim	0.055	1.393
Total number of observations	995448	48523
Number of reflections	72750	3643
<I/σ(I)>	8.1	0.3
Completeness [%]	99.9
Redundancy	13.7	13.3
CC(1/2)	0.997	0.285

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.85	293	0.1M MES pH 6.85, 1.6M Ammonium sulfate