3HCM
Crystal structure of human S100B in complex with S45
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-10-24 |
| Detector | MAR555 FLAT PANEL |
| Wavelength(s) | 0.814 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.257, 57.797, 47.745 |
| Unit cell angles | 90.00, 111.41, 90.00 |
Refinement procedure
| Resolution | 17.630 - 2.000 |
| R-factor | 0.23105 |
| Rwork | 0.227 |
| R-free | 0.31149 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h61 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.687 |
| 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] | 17.680 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.075 | |
| Number of reflections | 9406 | |
| <I/σ(I)> | 11.5 | 9.1 |
| Completeness [%] | 81.5 | 81.5 |
| Redundancy | 4.3 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | 0.1M sodium acetate, 0.02M calcium chloride, 45% methylpenthanediol, pH4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
