7HSR

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z24758179

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	98.779, 98.768, 127.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.060 - 1.989
R-factor	0.3337
Rwork	0.333
R-free	0.35050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.810
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]	78.150	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.208	4.866
Rmeas	0.216	5.045
Rpim	0.058	1.326
Total number of observations	589496	42459
Number of reflections	43255	2986
<I/σ(I)>	6.6	0.3
Completeness [%]	99.9
Redundancy	13.6	14.2
CC(1/2)	0.998	0.212

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