7HSE

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z147646786

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	98.496, 98.514, 127.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.290 - 1.881
R-factor	0.2473
Rwork	0.246
R-free	0.27660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.920
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]	41.640	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.152	4.037
Rmeas	0.158	4.192
Rpim	0.043	1.117
Total number of observations	695894	45066
Number of reflections	50593	3226
<I/σ(I)>	8.9	0.3
Completeness [%]	100.0
Redundancy	13.8	14
CC(1/2)	0.999	0.343

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