7HU3

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z751811134

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	2023-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.739, 98.771, 128.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.550 - 2.040
R-factor	0.2587
Rwork	0.257
R-free	0.30080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.930
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]	78.290	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.239	3.670
Rmeas	0.249	3.806
Rpim	0.067	1.004
Total number of observations	550375	41702
Number of reflections	40325	2937
<I/σ(I)>	7.5	0.5
Completeness [%]	100.0
Redundancy	13.6	14.2
CC(1/2)	0.997	0.319

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