3BG8
Crystal structure of Factor XIa in complex with Clavatadine A
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 | CCD |
| Collection date | 2006-06-21 |
| Detector | ADSC QUANTUM 1 |
| Wavelength(s) | 0.976 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 120.716, 120.716, 120.716 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.19991 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.341 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.860 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.082 | 0.440 |
| Number of reflections | 36616 | |
| <I/σ(I)> | 4.9 | 1.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.8 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.4 | 298 | 20mM Tris pH 7.4, 200mM NaCl, VAPOR DIFFUSION, temperature 298K |
