7HU4

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z760048004

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	98.476, 98.442, 128.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.010 - 2.104
R-factor	0.288
Rwork	0.286
R-free	0.33060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.800
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]	78.080	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.303	5.605
Rmeas	0.315	5.814
Rpim	0.085	1.535
Total number of observations	493167	39449
Number of reflections	36409	2803
<I/σ(I)>	5.2	0.3
Completeness [%]	99.7
Redundancy	13.5	14.1
CC(1/2)	0.993	0.314

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