9HDA

Crystal structure of human TRF1 TRFH domain in complex with compound 58

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	52.272, 52.272, 146.049
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.220 - 2.100
R-factor	0.2343
Rwork	0.232
R-free	0.28290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.790
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]	52.270	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.106	2.796
Rmeas	0.110	2.899
Rpim	0.030	0.761
Total number of observations	178320	14549
Number of reflections	12580	989
<I/σ(I)>	13.9	1.8
Completeness [%]	100.0
Redundancy	14.2	14.7
CC(1/2)	0.995	0.810

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.