7HRP

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z234895085

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	2023-09-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	99.239, 99.305, 128.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.100 - 2.178
R-factor	0.2613
Rwork	0.260
R-free	0.29340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.890
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]	47.370	2.250
High resolution limit [Å]	2.180	2.180
Rmerge	0.246	6.095
Rmeas	0.256	6.325
Rpim	0.069	1.680
Total number of observations	453798	39783
Number of reflections	33459	2849
<I/σ(I)>	6.9	0.3
Completeness [%]	99.9
Redundancy	13.6	14
CC(1/2)	0.997	0.303

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