7HRS

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z415653738

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	99.507, 99.548, 128.178
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.680 - 1.770
R-factor	0.3072
Rwork	0.306
R-free	0.32290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.970
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]	78.640	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.339	5.886
Rmeas	0.353	6.113
Rpim	0.096	1.641
Total number of observations	840919	47741
Number of reflections	62143	3468
<I/σ(I)>	7.5	0.6
Completeness [%]	99.9
Redundancy	13.5	13.8
CC(1/2)	0.992	0.352

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