4IVS
Crystal structure of BACE1 with its 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 | 2012-02-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 104.883, 129.376, 77.249 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.388 - 2.636 |
R-factor | 0.1734 |
Rwork | 0.171 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b8l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.251 |
Data scaling software | XSCALE |
Phasing software | PHASER (2.3.0) |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.390 | 2.550 | |
High resolution limit [Å] | 2.400 | 7.110 | 2.400 |
Rmerge | 0.156 | 0.035 | 0.703 |
Rmeas | 0.042 | 0.824 | |
Number of reflections | 39572 | 1497 | 6247 |
<I/σ(I)> | 12.89 | 26.52 | 4.99 |
Completeness [%] | 99.4 | 97.6 | 97.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.6M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, vapor diffusion, hanging drop, temperature 293K |