7HRF

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z33546479

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	2023-09-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.237, 99.259, 128.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.980 - 1.850
R-factor	0.2539
Rwork	0.252
R-free	0.28560
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]	78.510	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.217	6.526
Rmeas	0.225	6.794
Rpim	0.060	1.873
Total number of observations	744365	44051
Number of reflections	54233	3412
<I/σ(I)>	8.4	0.4
Completeness [%]	99.9
Redundancy	13.7	12.9
CC(1/2)	0.998	0.265

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