7HTF

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z419995480

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	2023-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.740, 98.800, 128.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.920 - 2.230
R-factor	0.2921
Rwork	0.290
R-free	0.33110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.830
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]	78.250	2.290
High resolution limit [Å]	2.230	2.230
Rmerge	0.286
Rmeas	0.298
Rpim	0.081
Total number of observations	407934	27111
Number of reflections	30525	2063
<I/σ(I)>	7	-0.2
Completeness [%]	98.8
Redundancy	13.4	13.1
CC(1/2)	0.997	0.675

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