9H7P
Human Transthyretin S52P Mutant in Complex with 4-(1H-pyrazol-4-yl)quinoline
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 | CCD |
| Collection date | 2012-05-29 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 84.864, 41.902, 63.589 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.300 - 1.360 |
| R-factor | 0.16717 |
| Rwork | 0.165 |
| R-free | 0.20509 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.111 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.900 | 1.390 |
| High resolution limit [Å] | 1.360 | 1.360 |
| Rmerge | 0.055 | 0.525 |
| Rpim | 0.031 | 0.306 |
| Number of reflections | 49469 | 3607 |
| <I/σ(I)> | 10.9 | 2.1 |
| Completeness [%] | 99.6 | |
| Redundancy | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294.15 | 100 mM HEPES, 200 mM CaCl2, 28% v/v PEG400, pH 7.5 |
