9HD3

Crystal structure of human TRF1 TRFH domain in complex with compound 27

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-01
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	51.817, 51.817, 145.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.230 - 2.190
R-factor	0.2412
Rwork	0.239
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.570	2.260
High resolution limit [Å]	2.190	2.190
Rmerge	0.094	2.820
Rmeas	0.096	2.879
Rpim	0.019	0.575
Total number of observations	277624	22868
Number of reflections	10947	916
<I/σ(I)>	19	1.6
Completeness [%]	100.0
Redundancy	25.4	25
CC(1/2)	0.999	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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.