7HSP

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z239127534

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	2023-10-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.346, 98.373, 127.845
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.580 - 1.750
R-factor	0.2308
Rwork	0.230
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
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]	77.970	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.125	4.225
Rmeas	0.130	4.389
Rpim	0.035	1.178
Total number of observations	855725	46305
Number of reflections	62576	3347
<I/σ(I)>	11.1	0.4
Completeness [%]	99.9
Redundancy	13.7	13.8
CC(1/2)	0.995	0.359

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