7HTN

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z54226006

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	99.046, 99.102, 128.366
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.280 - 2.000
R-factor	0.2873
Rwork	0.285
R-free	0.33110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.870
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]	78.430	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.330	9.395
Rmeas	0.342	9.744
Rpim	0.092	2.565
Total number of observations	587977	44726
Number of reflections	42976	3148
<I/σ(I)>	6.1	0.2
Completeness [%]	99.9
Redundancy	13.7	14.2
CC(1/2)	0.997	0.265

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