7HT0

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z28870646

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	98.610, 98.640, 128.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.070 - 2.320
R-factor	0.2516
Rwork	0.249
R-free	0.29350
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	2.380
High resolution limit [Å]	2.320	2.320
Rmerge	0.347	5.362
Rmeas	0.361	5.569
Rpim	0.097	1.491
Total number of observations	370491	27148
Number of reflections	27513	1990
<I/σ(I)>	5.9	0.6
Completeness [%]	99.9
Redundancy	13.5	13.6
CC(1/2)	0.996	0.308

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