3UQU
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 | 2010-11-24 |
Wavelength(s) | 0.979 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 104.467, 128.235, 76.176 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.560 - 1.700 |
R-factor | 0.1647 |
Rwork | 0.163 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b8l |
RMSD bond length | 0.031 |
RMSD bond angle | 2.753 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
Rmerge | 0.069 | 0.043 | 0.234 |
Number of reflections | 56630 | ||
<I/σ(I)> | 15.8 | ||
Completeness [%] | 99.7 | 97.9 | 97.6 |
Redundancy | 11.2 | 10.9 | 8.1 |
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 |