7HUA

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z979742720

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	98.030, 99.540, 130.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.920 - 1.800
R-factor	0.266
Rwork	0.265
R-free	0.28420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.970
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]	79.190	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.250	3.307
Rmeas	0.260	3.436
Rpim	0.071	0.927
Total number of observations	787410	59028
Number of reflections	58425	4372
<I/σ(I)>	7.8	0.9
Completeness [%]	98.3
Redundancy	13.5	13.5
CC(1/2)	0.997	0.322

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