7HS1

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1206890404

This is a non-PDB format compatible entry.

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	2023-09-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.080, 99.040, 129.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.050 - 2.480
R-factor	0.2545
Rwork	0.251
R-free	0.31280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.880
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]	41.850	2.370
High resolution limit [Å]	2.310	2.310
Rmerge	0.477
Rmeas	0.486	15.674
Rpim	0.094	3.006
Total number of observations	378689	27958
Number of reflections	14408	1044
<I/σ(I)>	6.3	0.4
Completeness [%]	100.0
Redundancy	26.3	26.8
CC(1/2)	0.997	0.250

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