1XS7
Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase).
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-10-12 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 85.839, 87.807, 130.644 |
Unit cell angles | 90.00, 89.81, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1m4h |
RMSD bond length | 0.007 |
RMSD bond angle | 1.400 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Number of reflections | 40045 | |
Completeness [%] | 79.0 | 54 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 293 | 14% PEG 8000, 0.1M CACODYLATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |