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 |