7HR4

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z104503564

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	2023-06-26
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.390, 99.420, 128.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.230 - 2.110
R-factor	0.2939
Rwork	0.293
R-free	0.31930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.900
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]	47.440	2.160
High resolution limit [Å]	2.110	2.110
Rmerge	0.346	4.152
Rmeas	0.360	4.308
Rpim	0.098	1.141
Total number of observations	485630	38355
Number of reflections	36304	2725
<I/σ(I)>	9.1	0.7
Completeness [%]	98.1
Redundancy	13.4	14.1
CC(1/2)	0.996	0.306

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