7HQZ

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z62452555

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	2023-05-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.017, 99.058, 128.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.990 - 1.917
R-factor	0.2557
Rwork	0.255
R-free	0.27660
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]	70.030	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.294	2.773
Rmeas	0.305	2.876
Rpim	0.082	0.758
Total number of observations	672847	44340
Number of reflections	49074	3108
<I/σ(I)>	5.8	0.6
Completeness [%]	99.7
Redundancy	13.7	14.3
CC(1/2)	0.996	0.560

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