7HSA

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1267773765

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	99.058, 99.005, 129.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.770 - 1.776
R-factor	0.2596
Rwork	0.258
R-free	0.28570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.950
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]	49.510	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.184	5.265
Rmeas	0.191	5.462
Rpim	0.051	1.447
Total number of observations	840498	45219
Number of reflections	60749	3228
<I/σ(I)>	8.6	0.4
Completeness [%]	98.9
Redundancy	13.8	14
CC(1/2)	0.998	0.290

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