7HQQ

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1198147845

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	2023-05-16
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.290, 99.250, 128.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.420 - 1.990
R-factor	0.2759
Rwork	0.274
R-free	0.30410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.900
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]	70.190	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.375	5.141
Rmeas	0.390	5.331
Rpim	0.105	1.403
Total number of observations	596369	45561
Number of reflections	43938	3209
<I/σ(I)>	6.5	0.6
Completeness [%]	100.0
Redundancy	13.6	14.2
CC(1/2)	0.996	0.301

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