9HD2
Crystal structure of human TRF1 TRFH domain in complex with compound 40
This is a non-PDB format compatible entry.
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 | 52.398, 52.398, 146.336 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.050 - 2.070 |
| R-factor | 0.2251 |
| Rwork | 0.223 |
| R-free | 0.26780 |
| 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 | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.330 | 49.330 | 2.130 |
| High resolution limit [Å] | 2.070 | 9.020 | 2.070 |
| Rmerge | 0.121 | 0.063 | 2.255 |
| Rmeas | 0.125 | 0.066 | 2.338 |
| Rpim | 0.034 | 0.021 | 0.611 |
| Total number of observations | 186923 | 1900 | 14727 |
| Number of reflections | 13216 | 214 | 1003 |
| <I/σ(I)> | 8.8 | 22.3 | 0.8 |
| Completeness [%] | 100.0 | 99.2 | 100 |
| Redundancy | 14.1 | 8.9 | 14.7 |
| CC(1/2) | 0.997 | 0.992 | 0.855 |
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 |
