7HRQ

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z53116464

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	2023-09-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.093, 99.087, 128.346
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.640 - 1.911
R-factor	0.2429
Rwork	0.241
R-free	0.27240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
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]	78.470	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.209	5.101
Rmeas	0.218	5.285
Rpim	0.058	1.374
Total number of observations	677052	46182
Number of reflections	48859	3188
<I/σ(I)>	7.6	0.4
Completeness [%]	99.4
Redundancy	13.9	14.5
CC(1/2)	0.998	0.303

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