3VFE
Virtual Screening and X-Ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group
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 | 2007-05-20 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.938, 47.909, 107.553 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.710 - 1.880 |
R-factor | 0.195 |
Rwork | 0.193 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1lo6 |
RMSD bond length | 0.004 |
RMSD bond angle | 1.300 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 1.950 |
High resolution limit [Å] | 1.880 | 4.050 | 1.880 |
Rmerge | 0.058 | 0.030 | 0.268 |
Number of reflections | 18779 | ||
<I/σ(I)> | 9.8 | ||
Completeness [%] | 97.9 | 93 | 97.2 |
Redundancy | 2.9 | 2.8 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | hanging drop | 8.5 | 291 | 0.20 M trimethylamine N-oxide, 0.1 M Tris-HCl pH8.5, 20% PEG MME 2000 and 10 mM benzamidine, hanging drop, temperature 291K |