7HT1

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z295205242

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	99.080, 99.110, 127.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.780 - 1.730
R-factor	0.2211
Rwork	0.220
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
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]	78.350	1.770
High resolution limit [Å]	1.730	1.730
Rmerge	0.164	4.520
Rmeas	0.170	4.692
Rpim	0.046	1.249
Total number of observations	901199	66799
Number of reflections	65839	4786
<I/σ(I)>	10.6	0.7
Completeness [%]	100.0
Redundancy	13.7	14
CC(1/2)	0.999	0.336

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