7HRW

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z56754502

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	99.042, 99.103, 128.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.300 - 1.520
R-factor	0.2144
Rwork	0.213
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.020
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]	78.570	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.143	3.846
Rmeas	0.149	4.061
Rpim	0.041	1.291
Total number of observations	1263868	46269
Number of reflections	97348	4710
<I/σ(I)>	10.4	0.5
Completeness [%]	99.9
Redundancy	13	9.8
CC(1/2)	0.998	0.393

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