7HTK

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z45705015

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	2023-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.640, 98.750, 128.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.890 - 2.250
R-factor	0.2785
Rwork	0.276
R-free	0.31970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.860
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]	69.790	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.392
Rmeas	0.408
Rpim	0.112
Total number of observations	391876	22215
Number of reflections	29663	1796
<I/σ(I)>	7.4	0
Completeness [%]	98.6
Redundancy	13.2	12.4
CC(1/2)	0.994	0.376

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