7HQR

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z56946871

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	99.490, 99.472, 128.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.440 - 1.770
R-factor	0.30634
Rwork	0.303
R-free	0.36541
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.462
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]	70.360	1.810
High resolution limit [Å]	1.770	1.770
Rmerge	0.282	4.550
Rmeas	0.293	4.725
Rpim	0.079	1.267
Total number of observations	842998	46883
Number of reflections	61983	3418
<I/σ(I)>	4.4	0.2
Completeness [%]	99.8
Redundancy	13.6	13.7
CC(1/2)	0.996	0.395

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