7HRT

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z57150899

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	2023-09-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.960, 99.007, 128.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.080 - 1.599
R-factor	0.2389
Rwork	0.238
R-free	0.26060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.990
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]	78.460	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.133	3.223
Rmeas	0.138	3.376
Rpim	0.037	0.987
Total number of observations	1120469	45721
Number of reflections	82339	4014
<I/σ(I)>	10.4	0.4
Completeness [%]	98.9
Redundancy	13.6	11.4
CC(1/2)	0.998	0.188

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