2ZDZ
X-ray structure of Bace-1 in complex with compound 3.b.10
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2005-01-01 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 73.308, 105.213, 50.999 |
Unit cell angles | 90.00, 94.98, 90.00 |
Refinement procedure
Resolution | 59.760 - 2.000 |
R-factor | 0.2204 |
Rwork | 0.219 |
R-free | 0.25551 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.097 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 99.000 |
High resolution limit [Å] | 2.000 |
Rmerge | 0.109 |
Number of reflections | 24417 |
<I/σ(I)> | 11.5 |
Completeness [%] | 96.5 |
Redundancy | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 298 | pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K |