7HTL

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z50145861

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	98.943, 98.922, 129.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.960 - 1.763
R-factor	0.2547
Rwork	0.253
R-free	0.28270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.960
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]	78.560	1.800
High resolution limit [Å]	1.760	1.760
Rmerge	0.368	7.098
Rmeas	0.383	7.364
Rpim	0.102	1.946
Total number of observations	854552	48270
Number of reflections	61533	3411
<I/σ(I)>	6.7	0.5
Completeness [%]	98.6
Redundancy	13.9	14.2
CC(1/2)	0.992	0.315

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