3KYR
Bace-1 in complex with a norstatine type inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-25 |
| Detector | ADSC QUANTUM 1 |
| Wavelength(s) | 1.07225 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.762, 102.774, 101.427 |
| Unit cell angles | 90.00, 102.90, 90.00 |
Refinement procedure
| Resolution | 99.010 - 2.600 |
| R-factor | 0.21 |
| Rwork | 0.207 |
| R-free | 0.26900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dm6 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.659 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | PHASER (1.3.3) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.015 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.114 | 0.386 |
| Total number of observations | 18781 | |
| Number of reflections | 46304 | |
| <I/σ(I)> | 7.3 | 1.7 |
| Completeness [%] | 91.9 | 93.7 |
| Redundancy | 2.7 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 299 | 16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K |
