7HT5

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z32400357

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	98.678, 98.703, 127.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.030 - 1.828
R-factor	0.2317
Rwork	0.230
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
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]	78.090	1.870
High resolution limit [Å]	1.830	1.830
Rmerge	0.139	3.758
Rmeas	0.144	3.913
Rpim	0.039	1.081
Total number of observations	756297	42636
Number of reflections	55295	3289
<I/σ(I)>	10.9	0.4
Completeness [%]	99.8
Redundancy	13.7	13
CC(1/2)	0.998	0.302

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