9SQS

Human fumarylacetoacetate hydrolase (FAH) in complex with S2.2

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260
Spacegroup name	P 1 21 1
Unit cell lengths	66.770, 104.500, 75.109
Unit cell angles	90.00, 97.02, 90.00

Refinement procedure

Resolution	66.270 - 2.100
R-factor	0.2165
Rwork	0.215
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.498
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.18_3855)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.646	2.564	2.137
High resolution limit [Å]	2.100	2.491	2.100
Rmerge	0.147
Number of reflections	153130	2973	2985
<I/σ(I)>	9.2
Completeness [%]	99.8
Redundancy	6.8
CC(1/2)	0.996	0.940	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M Bis-Tris pH 5.5 and 7.0 at 25% to PEG 3350.