9PQ1
The Discovery of a Novel Anticoagulant Mechanism: Factor XI Activation Inhibitors
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 79.208, 79.208, 248.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 75.470 - 3.218 |
| R-factor | 0.2614 |
| Rwork | 0.259 |
| R-free | 0.29800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.750 |
| Data reduction software | autoPROC (1.1.7) |
| Data scaling software | STARANISO (2.2.19) |
| Phasing software | MOLREP (11.4.03) |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.470 | 3.500 |
| High resolution limit [Å] | 3.218 | 3.220 |
| Rmerge | 0.093 | 1.331 |
| Rpim | 0.036 | 0.467 |
| Number of reflections | 9385 | 468 |
| <I/σ(I)> | 13.2 | 1.4 |
| Completeness [%] | 90.9 | 46.4 |
| Redundancy | 7.7 | 8.9 |
| CC(1/2) | 1.000 | 0.486 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.3 | 291 | 100 mM HEPES, pH 7.3, 17 -20 % PEG 1500 |
