6X0S
Structure of human plasma factor XIIa in complex with (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 7)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-05-09 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.979490 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 77.157, 133.328, 88.915 |
| Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
| Resolution | 66.660 - 1.898 |
| R-factor | 0.2153 |
| Rwork | 0.215 |
| R-free | 0.25090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wub |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7 (6-FEB-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.660 | 2.054 |
| High resolution limit [Å] | 1.898 | 1.898 |
| Number of reflections | 42683 | 2134 |
| <I/σ(I)> | 5.9 | |
| Completeness [%] | 89.1 | |
| Redundancy | 3.7 | |
| CC(1/2) | 0.993 | 0.679 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 18% PEG3350, 200 mM lithium sulfate, 0.7 mM cadmium chloride, 100 mM Bis-Tris, pH 6.3 |
