3UQR
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 | 2011-03-21 |
Wavelength(s) | 0.97915 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 107.514, 132.121, 163.393 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.061 - 3.056 |
R-factor | 0.1943 |
Rwork | 0.192 |
R-free | 0.24180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b8l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.278 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | PHENIX (1.7_650) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 74.277 | 74.277 | 3.220 |
High resolution limit [Å] | 3.056 | 9.660 | 3.060 |
Rmerge | 0.029 | 0.344 | |
Rmeas | 0.033 | 0.466 | |
Rpim | 0.013 | 0.228 | |
Total number of observations | 9882 | 18589 | |
Number of reflections | 43268 | ||
<I/σ(I)> | 16.5 | 44.8 | 3.1 |
Completeness [%] | 96.5 | 99 | 80.1 |
Redundancy | 6.4 | 6.4 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 1.0M Ammonium Sulfate, 0.1M Soldium Citrate, pH 5.0, vapor diffusion, hanging drop, temperature 293K |