9HCQ

Crystal structure of human TRF1 TRFH domain in complex with compound 47

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	2023-07-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 41 21 2
Unit cell lengths	51.662, 51.662, 146.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.720 - 1.960
R-factor	0.2045
Rwork	0.202
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.760
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (23-JAN-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.660	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.226	2.854
Rmeas	0.235	2.962
Rpim	0.063	0.787
Total number of observations	213511	14026
Number of reflections	15090	1029
<I/σ(I)>	8	2.4
Completeness [%]	100.0
Redundancy	14.1	13.6
CC(1/2)	0.987	0.945

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, 50 mM CaCl2 and 35-45 % PEG 200, against 35 microliter of crystallisation solution.