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 |