7HRI

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z56926682

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	2023-09-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.274, 99.262, 128.568
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.700 - 1.694
R-factor	0.2601
Rwork	0.259
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.920
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]	78.560	1.720
High resolution limit [Å]	1.690	1.690
Rmerge	0.228	4.699
Rmeas	0.236	4.875
Rpim	0.064	1.292
Total number of observations	963710	43832
Number of reflections	70326	3123
<I/σ(I)>	8.3	0.4
Completeness [%]	99.4
Redundancy	13.7	14
CC(1/2)	0.998	0.350

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