7V14
Factor XIa in Complex with Compound 2h
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 | 59.720, 60.100, 66.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.440 - 1.697 |
| R-factor | 0.1628 |
| Rwork | 0.161 |
| R-free | 0.19330 |
| 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] | 33.440 | 1.758 |
| High resolution limit [Å] | 1.697 | 1.697 |
| Rmeas | 0.063 | 0.781 |
| Rpim | 0.025 | 0.311 |
| Number of reflections | 27225 | 2704 |
| <I/σ(I)> | 16.9 | 2.3 |
| Completeness [%] | 99.8 | 99.96 |
| Redundancy | 6.3 | 6.2 |
| CC(1/2) | 0.830 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 24% PEG 4000, 100mM Na Citrate pH 5.0 |
