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 |