9HF4

Crystal structure of human TRF1 TRFH domain in complex with compound 32

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 41 21 2
Unit cell lengths	51.726, 51.726, 145.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.730 - 2.170
R-factor	0.2332
Rwork	0.232
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.830
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]	48.730	2.240
High resolution limit [Å]	2.170	2.170
Rmerge	0.072	2.602
Rmeas	0.073	2.655
Rpim	0.015	0.521
Total number of observations	270174	23654
Number of reflections	11161	929
<I/σ(I)>	20.1	1.4
Completeness [%]	100.0
Redundancy	24.2	25.5
CC(1/2)	1.000	0.927

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.