7HSF

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1503180352

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	2023-09-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.250, 99.290, 128.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.390 - 2.130
R-factor	0.3161
Rwork	0.315
R-free	0.34260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.920
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]	47.440	2.190
High resolution limit [Å]	2.130	2.130
Rmerge	0.280	5.319
Rmeas	0.291	5.517
Rpim	0.079	1.456
Total number of observations	486340	36721
Number of reflections	35897	2611
<I/σ(I)>	6.8	0.6
Completeness [%]	99.9
Redundancy	13.5	14.1
CC(1/2)	0.997	0.283

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