7HRB

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z106939542

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	2023-09-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	97.847, 99.888, 128.606
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.870 - 1.840
R-factor	0.2406
Rwork	0.240
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
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]	78.910	1.880
High resolution limit [Å]	1.840	1.840
Rmerge	0.289	4.437
Rmeas	0.301	4.622
Rpim	0.081	1.285
Total number of observations	754860	43589
Number of reflections	55053	3385
<I/σ(I)>	6.9	0.5
Completeness [%]	99.8
Redundancy	13.7	12.9
CC(1/2)	0.996	0.350

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