4DV9
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 315 |
Wavelength(s) | 0.97907 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 105.528, 128.846, 76.766 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.320 - 2.076 |
R-factor | 0.1735 |
Rwork | 0.172 |
R-free | 0.20850 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.076 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.3.0) |
Refinement software | PHENIX (1.7_650) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.320 | 35.320 | 2.190 |
High resolution limit [Å] | 2.076 | 6.560 | 2.080 |
Rmerge | 0.048 | 0.281 | |
Rmeas | 0.056 | 0.328 | |
Rpim | 0.023 | 0.143 | |
Total number of observations | 6321 | 22713 | |
Number of reflections | 31388 | ||
<I/σ(I)> | 16.8 | 29 | 7.5 |
Completeness [%] | 98.1 | 94.6 | 97.9 |
Redundancy | 6.6 | 6.1 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.7M Li2SO4, 100mM HEPES, 25% PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |