7HSO

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z228587394

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	2023-10-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.930, 98.930, 128.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.850 - 2.330
R-factor	0.2477
Rwork	0.245
R-free	0.29720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
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]	78.310	2.390
High resolution limit [Å]	2.330	2.330
Rmerge	0.438	5.394
Rmeas	0.455	5.603
Rpim	0.123	1.508
Total number of observations	366191	26884
Number of reflections	27247	1985
<I/σ(I)>	5.6	0.6
Completeness [%]	100.0
Redundancy	13.4	13.5
CC(1/2)	0.992	0.250

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