9HCL

Crystal structure of human TRF1 TRFH domain in complex with compound 12

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	85.918, 85.918, 91.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.930 - 1.870
R-factor	0.2051
Rwork	0.204
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.800
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]	74.410	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.050	1.791
Rmeas	0.052	1.911
Rpim	0.017	0.658
Total number of observations	319242	17040
Number of reflections	32610	2043
<I/σ(I)>	19.7	0.8
Completeness [%]	100.0
Redundancy	9.8	8.3
CC(1/2)	1.000	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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.