1N4K
Crystal structure of the inositol 1,4,5-trisphosphate receptor binding core in complex with IP3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-11-12 |
| Detector | OXFORD PX210 |
| Wavelength(s) | 0.9500 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 44.101, 90.420, 207.117 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 * - 2.200 |
| R-factor | 0.224 |
| Rwork | 0.224 |
| R-free | 0.25000 * |
| Structure solution method | MAD |
| RMSD bond length | 0.005 * |
| RMSD bond angle | 1.066 * |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.000 * | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.066 | 0.219 |
| Total number of observations | 136748 * | |
| Number of reflections | 20991 | |
| <I/σ(I)> | 14.8 | 8.4 |
| Completeness [%] | 97.3 | 80.8 |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 * | 295 | MES, PEG 3350, ammonium formate, TCEP, dioxane, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 20 (mg/ml) | |
| 2 | 1 | drop | Tris-HCl | 15 (mM) | pH8.0 |
| 3 | 1 | drop | 300 (mM) | ||
| 4 | 1 | drop | Tris(2-carboxyethyl)phosphine | 2 (mM) | |
| 5 | 1 | drop | InsP3 | 50 (%) | molar excess |
| 6 | 1 | reservoir | MES | 100 (mM) | pH6.0 |
| 7 | 1 | reservoir | PEG3350 | 20 (%) | |
| 8 | 1 | reservoir | 0.2 (M) | ||
| 9 | 1 | reservoir | dioxane | 2-5 (%) |
