3UFL
Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-11-05 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 103.668, 127.642, 76.846 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.910 - 1.900 |
R-factor | 0.2139 |
Rwork | 0.212 |
R-free | 0.24540 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.158 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.072 | 0.025 | 0.457 |
Number of reflections | 39870 | ||
<I/σ(I)> | 10.1 | ||
Completeness [%] | 98.9 | 99.8 | 92 |
Redundancy | 6.6 | 7.1 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 273 | pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K |