7HQY

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1117899682

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	2023-05-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.803, 98.788, 128.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.650 - 1.677
R-factor	0.2588
Rwork	0.258
R-free	0.28160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.950
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]	69.840	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.290	6.685
Rmeas	0.301	6.947
Rpim	0.081	1.874
Total number of observations	983945	47310
Number of reflections	71375	3488
<I/σ(I)>	6	0.3
Completeness [%]	99.1
Redundancy	13.8	13.6
CC(1/2)	0.994	0.366

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