7HRH

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z55928828

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	2023-09-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.535, 99.558, 129.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.830 - 1.919
R-factor	0.246
Rwork	0.244
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.890
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]	42.070	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.574	6.587
Rmeas	0.597	6.830
Rpim	0.162	1.791
Total number of observations	677693	51796
Number of reflections	49898	3631
<I/σ(I)>	6	0.5
Completeness [%]	100.0
Redundancy	13.6	14.3
CC(1/2)	0.988	0.455

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