7HSD

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1449748885

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	2023-09-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	98.665, 98.776, 128.295
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.240 - 1.996
R-factor	0.2527
Rwork	0.251
R-free	0.28020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
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]	41.730	2.050
High resolution limit [Å]	1.990	1.990
Rmerge	0.248	5.011
Rmeas	0.257	5.196
Rpim	0.069	1.368
Total number of observations	587011	43282
Number of reflections	42848	3036
<I/σ(I)>	8	0.5
Completeness [%]	99.7
Redundancy	13.7	14.3
CC(1/2)	0.998	0.300

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