9HCS

Crystal structure of human TRF1 TRFH domain in complex with compound 49

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	51.851, 51.851, 147.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.910 - 2.200
R-factor	0.207
Rwork	0.205
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.740
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]	49.080	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.301	2.427
Rmeas	0.314	2.539
Rpim	0.086	0.715
Total number of observations	151937	12391
Number of reflections	10903	911
<I/σ(I)>	13	5.7
Completeness [%]	99.8
Redundancy	13.9	13.6
CC(1/2)	0.961	0.446

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.