2HEO
General Structure-Based Approach to the Design of Protein Ligands: Application to the Design of Kv1.2 Potassium Channel Blockers.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Collection date | 2005-11-23 |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 61 |
| Unit cell lengths | 79.910, 79.910, 55.335 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 1.700 |
| R-factor | 0.248 |
| Rwork | 0.241 |
| R-free | 0.30507 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j75 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.007 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.000 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.082 | 0.417 |
| Number of reflections | 22226 | |
| <I/σ(I)> | 16.1 | 3.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 25% PEG 4000, 0.2M Na/K phosphate, 0.1M MES, 5mM Bmercapto-ethanol, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | PEG 4000 | ||
| 2 | 1 | 1 | Na/K phosphate | ||
| 3 | 1 | 1 | MES | ||
| 4 | 1 | 1 | Bmercapto-ethanol | ||
| 5 | 1 | 1 | H2O | ||
| 6 | 1 | 2 | PEG 4000 | ||
| 7 | 1 | 2 | Na/K phosphate | ||
| 8 | 1 | 2 | MES | ||
| 9 | 1 | 2 | Bmercapto-ethanol |
