7HST

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z2574937229

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	99.520, 99.520, 129.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.190 - 2.290
R-factor	0.2752
Rwork	0.273
R-free	0.31240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.830
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]	70.370	2.350
High resolution limit [Å]	2.290	2.290
Rmerge	0.420	5.072
Rmeas	0.436	5.266
Rpim	0.118	1.408
Total number of observations	392894	29582
Number of reflections	29211	2151
<I/σ(I)>	5.6	0.6
Completeness [%]	99.8
Redundancy	13.5	13.8
CC(1/2)	0.993	0.262

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