7HT3

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z31478129

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	98.704, 98.606, 128.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.240 - 1.890
R-factor	0.31492
Rwork	0.312
R-free	0.37655
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.586
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.270	1.940
High resolution limit [Å]	1.890	1.890
Rmerge	0.290	1.044
Rmeas	0.301	1.084
Rpim	0.081	0.290
Total number of observations	675595	44468
Number of reflections	50186	3358
<I/σ(I)>	5.9	1.9
Completeness [%]	99.7
Redundancy	13.5	13.2
CC(1/2)	0.994	0.959

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