9HFA

Crystal structure of human TRF1 TRFH domain in complex with compound 6

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	85.535, 85.535, 91.352
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.770 - 2.050
R-factor	0.2261
Rwork	0.225
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.790
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]	45.680	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.078	2.500
Rmeas	0.083	2.638
Rpim	0.027	0.837
Total number of observations	238050	18691
Number of reflections	24733	1885
<I/σ(I)>	13.3	0.7
Completeness [%]	100.0
Redundancy	9.6	9.9
CC(1/2)	1.000	0.767

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.