7HS0

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z119990900

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	99.270, 99.310, 129.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.550 - 1.980
R-factor	0.2928
Rwork	0.291
R-free	0.32880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
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]	42.000	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.352	4.663
Rmeas	0.366	4.835
Rpim	0.099	1.272
Total number of observations	589407	46848
Number of reflections	43390	3287
<I/σ(I)>	6.9	0.7
Completeness [%]	96.8
Redundancy	13.6	14.3
CC(1/2)	0.993	0.247

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