7HTH

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z445186088

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	99.300, 99.340, 128.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.460 - 2.090
R-factor	0.2909
Rwork	0.289
R-free	0.33240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
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	2.140
High resolution limit [Å]	2.090	2.090
Rmerge	0.383	6.113
Rmeas	0.399	6.340
Rpim	0.108	1.670
Total number of observations	502543	39452
Number of reflections	37334	2796
<I/σ(I)>	5.7	0.5
Completeness [%]	97.9
Redundancy	13.5	14.1
CC(1/2)	0.994	0.248

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