9HFD

Crystal structure of human TRF1 TRFH domain in complex with compound 9

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	85.367, 85.367, 91.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.680 - 2.150
R-factor	0.23
Rwork	0.229
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.820
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]	45.820	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.102	2.490
Rmeas	0.107	2.633
Rpim	0.035	0.850
Total number of observations	209139	17254
Number of reflections	21466	1815
<I/σ(I)>	8.9	0.7
Completeness [%]	100.0
Redundancy	9.7	9.5
CC(1/2)	0.998	0.944

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.