7HS4

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1216861874

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	98.905, 98.936, 128.109
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.300 - 1.950
R-factor	0.25435
Rwork	0.252
R-free	0.30933
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.554
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.290	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.287	5.405
Rmeas	0.298	5.605
Rpim	0.080	1.475
Total number of observations	631671	46113
Number of reflections	46111	3222
<I/σ(I)>	6.8	0.3
Completeness [%]	100.0
Redundancy	13.7	14.3
CC(1/2)	0.996	0.254

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