5ER5
Crystal Structure of Calcium-loaded S100B bound to SC1990
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-14 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.12710 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 35.418, 88.279, 59.114 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.368 - 1.260 |
| R-factor | 0.1551 |
| Rwork | 0.152 |
| R-free | 0.18680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mho |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.018 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.1.26) |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.370 | 35.370 | 1.280 |
| High resolution limit [Å] | 1.260 | 6.900 | 1.260 |
| Rmerge | 0.033 | 0.026 | 1.038 |
| Rmeas | 0.036 | 0.029 | 1.150 |
| Rpim | 0.014 | 0.012 | 0.485 |
| Total number of observations | 173942 | 1060 | 6301 |
| Number of reflections | 25238 | ||
| <I/σ(I)> | 28.7 | 93 | 1.6 |
| Completeness [%] | 99.1 | 99.5 | 94.3 |
| Redundancy | 6.9 | 5.7 | 5.4 |
| CC(1/2) | 1.000 | 0.999 | 0.531 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 25% PEG 3,350; 0.1M Hepes, pH7.0; 5% Glycerol; 7.5mM CaCl2 |
