4FGX
Crystal structure of bace1 with novel inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-05-12 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97915 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 104.710, 128.730, 76.160 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.144 - 1.590 |
R-factor | 0.1678 |
Rwork | 0.167 |
R-free | 0.18130 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.118 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.7_650) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.144 | 1.590 | |
High resolution limit [Å] | 1.500 | 4.480 | 1.500 |
Rmerge | 0.064 | 0.026 | 0.582 |
Number of reflections | 68706 | 3077 | 12913 |
<I/σ(I)> | 17.01 | 52.74 | 2.95 |
Completeness [%] | 99.0 | 93.6 | 98 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.7 M Li2SO4/100 mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K |