2WJO
human Bace (beta secretase) in complex with Cyclohexanecarboxylic acid (2-(2-am ino-6-phenoxy-4H-quinazolin-3-yl)-2 -cyclohexyl-ethyl)- amide
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 | 2007-01-30 |
| Detector | ADSC CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.182, 126.547, 105.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 74.950 - 2.500 |
| R-factor | 0.196 |
| Rwork | 0.192 |
| R-free | 0.24020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE APOSTRUCTURE |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.950 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.110 | 0.340 |
| Number of reflections | 21507 | |
| <I/σ(I)> | 4.8 | 1.9 |
| Completeness [%] | 98.1 | 99 |
| Redundancy | 5.6 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 11% PEG8000 50MM HEPES PH7.5 200MM NACL 15% GLYCEROL 10% ACETONITRILE |
