7HR1

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z57036327

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	99.123, 99.140, 128.411
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.520 - 1.649
R-factor	0.2578
Rwork	0.257
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.960
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]	49.570	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.165	4.227
Rmeas	0.172	4.415
Rpim	0.046	1.261
Total number of observations	1030230	45425
Number of reflections	76234	3742
<I/σ(I)>	7.8	0.3
Completeness [%]	100.0
Redundancy	13.5	12.1
CC(1/2)	0.998	0.310

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