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 |