9HLR

Crystal structure of human TRF1 TRFH domain in complex with compound 15

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	85.016, 85.016, 91.624
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.390 - 2.480
R-factor	0.237
Rwork	0.235
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.860
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]	57.390	2.580
High resolution limit [Å]	2.480	2.480
Rmerge	0.100	1.643
Rmeas	0.106	1.731
Rpim	0.034	0.543
Total number of observations	134485	15613
Number of reflections	13996	1552
<I/σ(I)>	8.5	0.7
Completeness [%]	100.0
Redundancy	9.6	10.1
CC(1/2)	0.997	0.855

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.