7HS5

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1217131798

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	99.152, 99.199, 127.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.690 - 1.810
R-factor	0.2476
Rwork	0.246
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
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]	78.380	1.850
High resolution limit [Å]	1.810	1.810
Rmerge	0.255
Rmeas	0.265	11.301
Rpim	0.071	3.034
Total number of observations	790711	45567
Number of reflections	57096	3332
<I/σ(I)>	9.1	0.4
Completeness [%]	99.1
Redundancy	13.8	13.7
CC(1/2)	0.989	0.372

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