7HTJ

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z44592329

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	99.133, 99.159, 128.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.980 - 1.910
R-factor	0.327
Rwork	0.327
R-free	0.33310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.840
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]	78.520	1.950
High resolution limit [Å]	1.910	1.910
Rmerge	0.327	2.803
Rmeas	0.339	2.905
Rpim	0.091	0.760
Total number of observations	679825	46657
Number of reflections	49395	3263
<I/σ(I)>	6.7	0.8
Completeness [%]	100.0
Redundancy	13.8	14.3
CC(1/2)	0.995	0.879

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