4PE0
Crystal Structure of Calcium-loaded S100B bound to SBi4434
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 | 2013-03-10 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.180, 56.270, 48.050 |
| Unit cell angles | 90.00, 108.79, 90.00 |
Refinement procedure
| Resolution | 14.641 - 1.080 |
| R-factor | 0.1923 |
| Rwork | 0.192 |
| R-free | 0.21110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mho |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.133 |
| Data scaling software | Aimless (0.1.26) |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 21.690 | 21.690 | 1.100 |
| High resolution limit [Å] | 1.080 | 5.900 | 1.080 |
| Rmerge | 0.071 | 0.083 | 0.402 |
| Rpim | 0.046 | 0.053 | 0.253 |
| Total number of observations | 244228 | 296 | 12126 |
| Number of reflections | 70592 | ||
| <I/σ(I)> | 9 | 15.1 | 3 |
| Completeness [%] | 92.2 | 19.7 | 93 |
| Redundancy | 3.5 | 2.9 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 295 | 40% 2-methyl-2,4-pentanediol, 0.1M Cacodylate, 7.5mM CaCl2, 4mM SBi4434 |
