2OHR
X-ray crystal structure of beta secretase complexed with compound 6a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-3 |
Synchrotron site | ESRF |
Beamline | ID14-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-09-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.93100 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 101.030, 101.030, 172.330 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.520 - 2.250 |
R-factor | 0.173 |
Rwork | 0.170 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1w50 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.424 |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | C-SEARCH ((IN-HOUSE MR PROGRAM) |
Refinement software | REFMAC (5.2.0019g) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.520 |
High resolution limit [Å] | 2.250 |
Rmerge | 0.105 |
Number of reflections | 24903 |
Completeness [%] | 98.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 293 | 20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K |