4D76
Human FXIa in complex with small molecule inhibitors.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-10 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 121.395, 121.395, 121.395 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 85.840 - 1.770 |
| R-factor | 0.1843 |
| Rwork | 0.183 |
| R-free | 0.21032 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.283 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.100 | 1.870 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.060 | |
| Number of reflections | 28921 | |
| <I/σ(I)> | 23.7 | 1.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 20 | 20.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL |
