7HTM

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z53825479

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	98.885, 98.973, 128.403
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.280 - 2.040
R-factor	0.2612
Rwork	0.259
R-free	0.30420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.880
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]	78.390	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.214	4.674
Rmeas	0.222	4.847
Rpim	0.060	1.275
Total number of observations	552015	41656
Number of reflections	40402	2933
<I/σ(I)>	7.8	0.4
Completeness [%]	99.9
Redundancy	13.7	14.2
CC(1/2)	0.998	0.260

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