9H5Y
Crystal structure of human V30M transthyretin in complex with (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-28 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 42.940, 63.063, 85.343 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.670 - 1.670 |
| R-factor | 0.1933 |
| Rwork | 0.192 |
| R-free | 0.21970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.785 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHENIX ((1.17.1_3660: ???)) |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.940 | 1.700 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Number of reflections | 27640 | 1400 |
| <I/σ(I)> | 10.8 | 1.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.2 | 5.7 |
| CC(1/2) | 0.998 | 0.638 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291.15 | 0.1M HEPES pH 7.0, 0.2M CaCl2, 25% PEG 400 |
