7HSI

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1601639621

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	2023-09-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.451, 98.547, 127.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.320 - 1.890
R-factor	0.2286
Rwork	0.227
R-free	0.25970
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]	78.050	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.157	2.971
Rmeas	0.163	3.082
Rpim	0.044	0.814
Total number of observations	689274	45096
Number of reflections	50046	3185
<I/σ(I)>	9.7	0.5
Completeness [%]	100.0
Redundancy	13.8	14.2
CC(1/2)	0.997	0.351

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