3TYI
Crystal Structure of Cytochrome c - p-Sulfonatocalix[4]arene Complexes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 198.5 |
| Detector technology | CCD |
| Collection date | 2011-03-05 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.13 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.044, 55.317, 117.419 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.190 - 1.399 |
| R-factor | 0.17742 |
| Rwork | 0.177 |
| R-free | 0.19848 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ycc |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.238 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.420 |
| High resolution limit [Å] | 1.399 | 1.399 |
| Rmerge | 0.044 | 0.299 |
| Number of reflections | 47273 | |
| <I/σ(I)> | 36.811 | 2.373 |
| Completeness [%] | 98.7 | 90.6 |
| Redundancy | 4.3 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 293.15 | 26 % PEG 8000, 100 mM Magnesium Chloride, 50 mM Sodium Chloride, 50 mM Sodium Cacodylate pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K |
