4D7G
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 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 120.929, 120.929, 120.929 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.370 - 2.330 |
| R-factor | 0.2254 |
| Rwork | 0.224 |
| R-free | 0.24890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.400 | 2.410 |
| High resolution limit [Å] | 2.330 | 2.330 |
| Rmerge | 0.070 | 1.500 |
| Number of reflections | 12721 | |
| <I/σ(I)> | 21.9 | 2.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19.6 | 20.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL |
