6X0T
Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-09-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 77.121, 133.413, 88.858 |
| Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
| Resolution | 47.260 - 1.388 |
| R-factor | 0.2893 |
| Rwork | 0.289 |
| R-free | 0.31120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wub |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.7 (6-FEB-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.258 | 1.520 |
| High resolution limit [Å] | 1.388 | 1.388 |
| Rmerge | 0.094 | |
| Number of reflections | 112839 | 5643 |
| <I/σ(I)> | 6.6 | |
| Completeness [%] | 92.4 | |
| Redundancy | 3.2 | |
| CC(1/2) | 0.995 | 0.568 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 291 | 18% PEG3350, 200 mM lithium sulfate, 0.7 mM cadmium chloride, 100 mM Bis-Tris, pH 6.3 |
