7HT7

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z33452106

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	99.099, 99.121, 128.247
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.380 - 1.880
R-factor	0.2516
Rwork	0.250
R-free	0.28000
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]	78.400	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.232	5.843
Rmeas	0.241	6.061
Rpim	0.065	1.600
Total number of observations	710212	45978
Number of reflections	51275	3269
<I/σ(I)>	6.8	0.2
Completeness [%]	99.5
Redundancy	13.9	14.1
CC(1/2)	0.996	0.350

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