7HSM

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z2072621991

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	2023-09-13
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.025, 99.081, 127.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.120 - 2.239
R-factor	0.2634
Rwork	0.262
R-free	0.29890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.850
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]	78.220	2.360
High resolution limit [Å]	2.240	2.240
Rmerge	0.275	3.914
Rmeas	0.290	4.124
Rpim	0.090	1.281
Total number of observations	312003	45863
Number of reflections	30441	4370
<I/σ(I)>	6.7	0.7
Completeness [%]	99.6
Redundancy	10.2	10.5
CC(1/2)	0.995	0.608

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