7HT6

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z32968340

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	99.097, 99.127, 128.869
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.520 - 2.017
R-factor	0.271
Rwork	0.269
R-free	0.31490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.920
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]	78.570	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.254	3.818
Rmeas	0.264	3.960
Rpim	0.071	1.044
Total number of observations	573771	43207
Number of reflections	41998	3039
<I/σ(I)>	6.6	0.4
Completeness [%]	99.9
Redundancy	13.7	14.2
CC(1/2)	0.996	0.324

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