7HRL

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z90120144

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	2023-09-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.113, 99.102, 128.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.400 - 1.910
R-factor	0.2312
Rwork	0.230
R-free	0.26380
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]	78.470	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.269	4.710
Rmeas	0.280	4.880
Rpim	0.075	1.273
Total number of observations	678879	46697
Number of reflections	49202	3246
<I/σ(I)>	9.2	0.7
Completeness [%]	99.9
Redundancy	13.8	14.4
CC(1/2)	0.996	0.337

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