9D01

Crystal Structure of a-iTHR-201

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00008
Spacegroup name	P 43 21 2
Unit cell lengths	64.241, 64.241, 188.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.900 - 2.180
R-factor	0.2639
Rwork	0.259
R-free	0.31220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.461
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5288)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.080	2.250
High resolution limit [Å]	2.180	2.180
Rmerge	0.072	1.764
Rmeas	0.074
Rpim	0.017	0.402
Number of reflections	21533	1808
<I/σ(I)>	20.3	2.4
Completeness [%]	99.9
Redundancy	19.5	19.9
CC(1/2)	1.000	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	2.8 M sodium acetate trihydrate, pH 7.0