7HR3

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z147642456

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	2023-06-26
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.920, 100.030, 128.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.450 - 2.630
R-factor	0.2722
Rwork	0.271
R-free	0.29240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.860
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]	47.450	2.700
High resolution limit [Å]	2.630	2.630
Rmerge	0.298	4.456
Rmeas	0.310	4.622
Rpim	0.084	1.218
Total number of observations	262683	19856
Number of reflections	19381	1405
<I/σ(I)>	7.8	0.7
Completeness [%]	99.8
Redundancy	13.6	14.1
CC(1/2)	0.996	0.166

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