7HRC

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z608061328

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	2023-09-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.308, 99.305, 128.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.590 - 1.870
R-factor	0.26618
Rwork	0.263
R-free	0.32045
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.572
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.590	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.265
Rmeas	0.275	12.737
Rpim	0.074	3.394
Total number of observations	718962	42796
Number of reflections	52262	3105
<I/σ(I)>	6.3	0.2
Completeness [%]	99.5
Redundancy	13.8	13.8
CC(1/2)	0.996	0.355

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