9HCT

Crystal structure of human TRF1 TRFH domain in complex with compound 50

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	2023-07-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 41 21 2
Unit cell lengths	52.029, 52.029, 147.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.060 - 1.700
R-factor	0.2046
Rwork	0.203
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.810
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]	49.110	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.064	2.443
Rmeas	0.067	2.588
Rpim	0.018	0.839
Total number of observations	304294	11390
Number of reflections	23251	1210
<I/σ(I)>	15.9	0.9
Completeness [%]	100.0
Redundancy	13.1	9.4
CC(1/2)	0.999	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	150 nanoliter of TRF1 TRFH at 28.6 mg/mL plus 150 nanoliter of a crystallisation solution consisting of 0.1 M MES pH 6, 50 mM CaCl2 and 35-45 % PEG 200, against 35 microliter of crystallisation solution.