7HUB

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z979770898

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	2023-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.127, 99.184, 129.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.320 - 2.073
R-factor	0.2487
Rwork	0.247
R-free	0.28210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
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]	78.550	2.260
High resolution limit [Å]	2.073	2.073
Rmerge	0.416
Rmeas	0.432	182.862
Rpim	0.117	49.390
Total number of observations	434621	31867
Number of reflections	38808	2353
<I/σ(I)>	5.3	0
Completeness [%]	99.6
Redundancy	13.4	13.5
CC(1/2)	0.994	0.471

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