9MG8

Crystal Structure of b-iTHR-110

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.99997
Spacegroup name	P 1 21 1
Unit cell lengths	42.914, 75.594, 115.989
Unit cell angles	90.00, 90.31, 90.00

Refinement procedure

Resolution	46.010 - 2.500
R-factor	0.2673
Rwork	0.264
R-free	0.30920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.584
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.010	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.124	1.571
Rpim	0.071	0.794
Number of reflections	25243	2808
<I/σ(I)>	7.1	1.1
Completeness [%]	97.9	97.7
Redundancy	5	5.4
CC(1/2)	0.999	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2 M Sodium chloride, 28% (w/v) MPD