7HRU

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z203045032

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	98.884, 98.861, 128.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.110 - 1.792
R-factor	0.2835
Rwork	0.283
R-free	0.29330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
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]	78.340	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.244	3.555
Rmeas	0.254	3.695
Rpim	0.069	0.997
Total number of observations	807015	45239
Number of reflections	59156	3324
<I/σ(I)>	5.7	0.4
Completeness [%]	99.8
Redundancy	13.6	13.6
CC(1/2)	0.996	0.307

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