9HLU

Crystal structure of human TRF1 TRFH domain in complex with compound 19

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	85.820, 85.820, 91.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.600 - 2.230
R-factor	0.2447
Rwork	0.242
R-free	0.27940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
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]	57.600	2.300
High resolution limit [Å]	2.230	2.230
Rmerge	0.084	1.889
Rmeas	0.089	1.993
Rpim	0.029	0.634
Total number of observations	189093	17310
Number of reflections	19399	1763
<I/σ(I)>	12.2	0.7
Completeness [%]	100.0
Redundancy	9.7	9.8
CC(1/2)	0.998	0.878

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.