5DKN
Crystal Structure of Calcium-loaded S100B bound to SBi4225
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 64.046, 64.046, 47.563 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.798 - 1.528 |
| R-factor | 0.1954 |
| Rwork | 0.193 |
| R-free | 0.21840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mho |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.920 |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.287 | 45.287 | 1.610 |
| High resolution limit [Å] | 1.528 | 4.830 | 1.528 |
| Rmerge | 0.022 | 0.347 | |
| Rmeas | 0.060 | ||
| Rpim | 0.027 | 0.015 | 0.197 |
| Total number of observations | 74444 | 2311 | 10810 |
| Number of reflections | 15494 | ||
| <I/σ(I)> | 26.1 | 59 | 3.8 |
| Completeness [%] | 99.8 | 96.9 | 99.5 |
| Redundancy | 4.8 | 4.2 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 295 | 10% Peg 3,350; 0.1M Cacodylate, pH 6.4; 7.5mM CaCl2 |
