7HU0

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z728939702

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	2023-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.524, 98.399, 128.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.370 - 2.808
R-factor	0.2872
Rwork	0.284
R-free	0.35160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.770
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]	78.270	2.960
High resolution limit [Å]	2.810	2.810
Rmerge	0.577	3.441
Rmeas	0.600	3.577
Rpim	0.162	0.968
Total number of observations	211455	30064
Number of reflections	15630	2222
<I/σ(I)>	3.9	0.6
Completeness [%]	99.9
Redundancy	13.5	13.5
CC(1/2)	0.977	0.329

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