9HD0

Crystal structure of human TRF1 TRFH domain in complex with compound 55

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	51.920, 51.920, 147.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.970 - 1.930
R-factor	0.2021
Rwork	0.201
R-free	0.22280
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]	49.080	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.142	2.409
Rmeas	0.148	2.512
Rpim	0.040	0.703
Total number of observations	218993	12842
Number of reflections	15989	1021
<I/σ(I)>	9.5	1.1
Completeness [%]	100.0
Redundancy	13.7	12.6
CC(1/2)	0.989	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	SNAQVQVGAPEEEEEEEEDAGLVAEAEAVAAGWMLDFLCLSLCRAFRDGRSEDFRRTRNSAEAIIHGLSSLTACQLRTIYICQFLTRIAAGKTLDAQFENDERITPLESALMIWGSIEKEHDKLHEEIQNLIKIQAIAVCMENGNFKEAEEVFERIFGDPNSHMPFKSKLLMIISQKDTFHSFFQHFSYNHMMEKIKSYVNYVLSEKSSTFLMKAAAKVVESKR