7HRK

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z89283908

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	99.420, 99.532, 128.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.280 - 1.747
R-factor	0.2407
Rwork	0.239
R-free	0.26380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.950
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]	49.730	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.179	4.826
Rmeas	0.186	5.006
Rpim	0.050	1.323
Total number of observations	884272	47952
Number of reflections	64130	3414
<I/σ(I)>	9.3	0.4
Completeness [%]	99.6
Redundancy	13.8	14
CC(1/2)	0.998	0.359

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