7HU5

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z768399682

This is a non-PDB format compatible entry.

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	2023-10-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.343, 99.440, 128.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.560 - 2.220
R-factor	0.31783
Rwork	0.315
R-free	0.37674
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.245
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.540	2.290
High resolution limit [Å]	2.220	2.220
Rmerge	0.546	5.626
Rmeas	0.567	5.844
Rpim	0.154	1.572
Total number of observations	428504	39416
Number of reflections	31712	2873
<I/σ(I)>	5.3	0.7
Completeness [%]	99.9
Redundancy	13.5	13.7
CC(1/2)	0.992	0.882

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