7HTE

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z409022580

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	2023-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.187, 99.184, 128.367
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.490 - 2.250
R-factor	0.2631
Rwork	0.259
R-free	0.34841
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.468
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]	78.520	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.299	3.755
Rmeas	0.311	3.899
Rpim	0.084	1.042
Total number of observations	412963	37735
Number of reflections	30552	2740
<I/σ(I)>	7	0.6
Completeness [%]	99.7
Redundancy	13.5	13.8
CC(1/2)	0.994	0.535

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