9HF9

Crystal structure of human TRF1 TRFH domain in complex with compound 5

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	2022-01-20
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9179
Spacegroup name	P 31 2 1
Unit cell lengths	85.559, 85.559, 90.790
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.780 - 1.900
R-factor	0.2138
Rwork	0.213
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.760
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.390	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.071	2.838
Rmeas	0.075	3.018
Rpim	0.024	1.020
Total number of observations	301579	16710
Number of reflections	30774	1931
<I/σ(I)>	12.8	0.6
Completeness [%]	100.0
Redundancy	9.8	8.7
CC(1/2)	0.999	0.785

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, 1-12 mM Mg(OAc)2, 1% PEG8000, and 10-15% glycerol, against 35 microliter of crystallisation solution.