7HR7

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z57493539

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	2023-06-26
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.783, 98.746, 128.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.970 - 1.710
R-factor	0.2288
Rwork	0.228
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
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]	49.400	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.206
Rmeas	0.214	13.365
Rpim	0.057	3.525
Total number of observations	932790	50224
Number of reflections	67888	3583
<I/σ(I)>	10.9	0.4
Completeness [%]	100.0
Redundancy	13.7	14
CC(1/2)	0.998	0.335

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