7HRD

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1203162319

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	98.619, 98.587, 128.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.620 - 1.660
R-factor	0.2616
Rwork	0.260
R-free	0.29590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.950
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]	78.230	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.179	5.056
Rmeas	0.186	5.272
Rpim	0.050	1.479
Total number of observations	1007544	46572
Number of reflections	73955	3737
<I/σ(I)>	8.7	0.3
Completeness [%]	100.0
Redundancy	13.6	12.5
CC(1/2)	0.998	0.283

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