7HR6

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z104495736

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	99.257, 99.299, 128.883
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.720 - 2.601
R-factor	0.2846
Rwork	0.282
R-free	0.32840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.740
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]	49.650	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	6.887
Rmeas		79.014
Rpim	1.996	21.664
Total number of observations	258101	31230
Number of reflections	19921	2339
<I/σ(I)>	4.7	0.5
Completeness [%]	99.7
Redundancy	13	13.4
CC(1/2)	0.889	0.167

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