7HRE

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z57607000

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	2023-09-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.900, 98.960, 128.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.980 - 2.231
R-factor	0.3418
Rwork	0.341
R-free	0.36750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.810
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]	41.840	2.290
High resolution limit [Å]	2.230	2.230
Rmerge	0.496
Rmeas	0.515
Rpim	0.140
Total number of observations	414326	26084
Number of reflections	30936	2053
<I/σ(I)>	5.4	-0.4
Completeness [%]	99.1
Redundancy	13.4	12.7
CC(1/2)	0.993	0.569

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