7HSS

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z254580486

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	2023-10-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.735, 98.787, 128.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.980 - 1.947
R-factor	0.2575
Rwork	0.256
R-free	0.29330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
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]	78.370	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.300	8.281
Rmeas	0.311	8.586
Rpim	0.084	2.257
Total number of observations	643830	44014
Number of reflections	46836	3069
<I/σ(I)>	6.7	0.3
Completeness [%]	100.0
Redundancy	13.7	14.3
CC(1/2)	0.995	0.273

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