5MXD
BACE-1 IN COMPLEX WITH LIGAND 32397778
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-08-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.99999 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 232.913, 100.737, 59.045 |
Unit cell angles | 90.00, 102.03, 90.00 |
Refinement procedure
Resolution | 113.900 - 2.520 |
R-factor | 0.22822 |
Rwork | 0.227 |
R-free | 0.28085 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.232 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 113.900 | 2.770 |
High resolution limit [Å] | 2.520 | 2.520 |
Rmerge | 0.060 | 0.556 |
Number of reflections | 43635 | |
<I/σ(I)> | 13.64 | |
Completeness [%] | 96.5 | 97.5 |
Redundancy | 2.9 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG4000 |