7V13
Factor XIa in Complex with Compound 2g
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 | 59.250, 59.510, 66.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.380 - 1.589 |
| R-factor | 0.165 |
| Rwork | 0.164 |
| R-free | 0.18860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sos |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.800 |
| Data reduction software | XDS (20180409) |
| Data scaling software | XSCALE (20180409) |
| Phasing software | PHENIX (1.13) |
| Refinement software | PHENIX (1.13) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.380 | 1.646 |
| High resolution limit [Å] | 1.589 | 1.589 |
| Rmerge | 0.052 | 0.728 |
| Rmeas | 0.062 | 0.861 |
| Rpim | 0.025 | 0.328 |
| Number of reflections | 32390 | 3197 |
| <I/σ(I)> | 15.9 | 2.1 |
| Completeness [%] | 99.7 | 99.35 |
| Redundancy | 6.4 | 6.7 |
| CC(1/2) | 0.998 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 24% PEG 4000, 100mM Na Citrate pH 5.0 |
