7HTS

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z56880342

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	98.730, 98.820, 127.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.700 - 2.870
R-factor	0.2408
Rwork	0.237
R-free	0.31050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.840
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]	78.110	2.940
High resolution limit [Å]	2.870	2.870
Rmerge	0.242	1.558
Rmeas	0.252	1.621
Rpim	0.068	0.441
Total number of observations	194116	14223
Number of reflections	14625	1072
<I/σ(I)>	11.5	2
Completeness [%]	100.0
Redundancy	13.3	13.3
CC(1/2)	0.996	0.705

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