1M4H
Crystal Structure of Beta-secretase complexed with Inhibitor OM00-3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2001-04-15 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.450, 88.787, 130.954 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.100 |
Rwork | 0.216 |
R-free | 0.27100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fkn |
RMSD bond length | 0.009 |
RMSD bond angle | 25.400 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.119 | |
Total number of observations | 190727 * | |
Number of reflections | 58864 * | |
<I/σ(I)> | 7.3 | 2.2 |
Completeness [%] | 98.8 * | 97.1 |
Redundancy | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 * | 20 * | 22.5% PEG 8000, 0.2 M Ammonium Sulfate, 0.1 M Sodium Cacodylate, pH 6.2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | PEG8000 | 22.5 (%) | |
2 | 1 | reservoir | ammonium sulfate | 0.2 (M) | |
3 | 1 | reservoir | sodium cacodylate | 0.1 (M) | pH6.2 |