3LLE
X-ray structure of bovine SC0322,Ca(2+)-S100B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-02 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.80000 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 46.267, 46.267, 172.413 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.450 - 1.850 |
| R-factor | 0.1973 |
| Rwork | 0.196 |
| R-free | 0.23140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.461 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (1.3.3) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.920 |
| High resolution limit [Å] | 1.850 | 3.990 | 1.850 |
| Rmerge | 0.055 | 0.030 | 0.519 |
| Number of reflections | 19198 | ||
| <I/σ(I)> | 11.9 | ||
| Completeness [%] | 99.4 | 98.4 | 96 |
| Redundancy | 9.6 | 9.6 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | PEG3350, CaCl2, Li2SO4, Cacodylate buffer, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
