7V16
Factor XIa in Complex with Compound 2j
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 | 2018-07-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.230, 59.880, 67.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.653 - 1.505 |
| R-factor | 0.1672 |
| Rwork | 0.166 |
| R-free | 0.19420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sos |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.801 |
| Data reduction software | autoPROC (1.1.7) |
| Data scaling software | autoPROC (1.1.7) |
| Phasing software | PHENIX (1.10) |
| Refinement software | PHENIX (1.10) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.653 | 1.559 |
| High resolution limit [Å] | 1.505 | 1.505 |
| Rmeas | 0.059 | 0.995 |
| Rpim | 0.025 | 0.391 |
| Number of reflections | 38036 | 3729 |
| <I/σ(I)> | 16.4 | 2.2 |
| Completeness [%] | 98.9 | 98.03 |
| Redundancy | 6.5 | 6.4 |
| CC(1/2) | 0.720 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 24% PEG 4000, 100mM Na Citrate pH 5.0 |
