7HTV

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z57122377

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	2023-10-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.968, 98.994, 128.223
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.400 - 1.963
R-factor	0.2556
Rwork	0.254
R-free	0.29260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.900
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]	78.360	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.244	3.963
Rmeas	0.254	4.109
Rpim	0.068	1.081
Total number of observations	618656	42415
Number of reflections	45133	2986
<I/σ(I)>	7.4	0.5
Completeness [%]	99.6
Redundancy	13.7	14.2
CC(1/2)	0.991	0.381

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