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 |