7HS6

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1220452176

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	99.500, 99.495, 129.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.280 - 2.740
R-factor	0.2588
Rwork	0.255
R-free	0.32650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.800
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]	41.980	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.520	5.513
Rmeas	0.541	5.720
Rpim	0.146	1.516
Total number of observations	268612	20140
Number of reflections	19971	1440
<I/σ(I)>	5	0.6
Completeness [%]	99.9
Redundancy	13.5	14
CC(1/2)	0.989	0.292

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