7HS2

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1216822028

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	98.862, 98.779, 127.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.730 - 1.580
R-factor	0.2224
Rwork	0.222
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.970
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]	78.230	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.137	3.407
Rmeas	0.142	3.576
Rpim	0.039	1.065
Total number of observations	1143157	45132
Number of reflections	85096	4128
<I/σ(I)>	9.3	0.3
Completeness [%]	99.3
Redundancy	13.4	10.9
CC(1/2)	0.998	0.292

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