7V17
Factor XIa in Complex with Compound 2k
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.370, 59.580, 66.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.588 - 1.522 |
| R-factor | 0.1628 |
| Rwork | 0.162 |
| R-free | 0.18660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sos |
| Data reduction software | autoPROC (1.1.7) |
| Data scaling software | autoPROC (1.1.7) |
| Phasing software | PHENIX (1.13) |
| Refinement software | PHENIX (1.13) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.590 | 1.577 |
| High resolution limit [Å] | 1.522 | 1.522 |
| Rmeas | 0.049 | 0.729 |
| Rpim | 0.019 | 0.298 |
| Number of reflections | 36807 | 3589 |
| <I/σ(I)> | 20 | 2.3 |
| Completeness [%] | 99.6 | 99.28 |
| Redundancy | 6.4 | 5.7 |
| CC(1/2) | 0.810 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 293 | 24% PEG 4000, 100mM Na Citrate pH 5.0 |
