5V0N
BACE1 in complex with inhibitor 5g
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-04-13 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.040, 103.545, 99.765 |
| Unit cell angles | 90.00, 104.59, 90.00 |
Refinement procedure
| Resolution | 40.475 - 2.155 |
| R-factor | 0.162 |
| Rwork | 0.161 |
| R-free | 0.20230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sgz |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.447 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.22:21/07/13) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 103.540 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.046 | 0.433 |
| Number of reflections | 86932 | 12672 |
| <I/σ(I)> | 15.2 | 2.5 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 14 % to 20 % PEG4000 |
