7HR8

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z104501152

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	2023-06-26
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.915, 98.933, 128.867
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.840 - 2.658
R-factor	0.2972
Rwork	0.295
R-free	0.33410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.730
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]	41.860	2.790
High resolution limit [Å]	2.660	2.660
Rmerge	0.735	4.644
Rmeas	0.764	4.823
Rpim	0.207	1.290
Total number of observations	252697	34122
Number of reflections	18573	2436
<I/σ(I)>	4	0.6
Completeness [%]	99.9
Redundancy	13.6	14
CC(1/2)	0.980	0.398

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