7HRA

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z45415581

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	2023-09-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.670, 98.690, 128.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.890 - 1.850
R-factor	0.2739
Rwork	0.273
R-free	0.30040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.930
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]	47.330	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.248	6.917
Rmeas	0.258	7.199
Rpim	0.070	1.974
Total number of observations	719445	52514
Number of reflections	53344	4016
<I/σ(I)>	9.5	0.5
Completeness [%]	98.9
Redundancy	13.5	13.1
CC(1/2)	0.998	0.295

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