9HCU

Crystal structure of human TRF1 TRFH domain in complex with compound 51

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	2023-07-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 41 21 2
Unit cell lengths	52.034, 52.034, 146.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.050 - 2.070
R-factor	0.2278
Rwork	0.226
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.780
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]	49.050	2.130
High resolution limit [Å]	2.070	2.070
Rmerge	0.281	2.779
Rmeas	0.293	2.904
Rpim	0.082	0.827
Total number of observations	165116	11804
Number of reflections	13101	979
<I/σ(I)>	5.8	1.5
Completeness [%]	100.0
Redundancy	12.6	12.1
CC(1/2)	0.988	0.837

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.