4DPF
BACE-1 in complex with a HEA-macrocyclic type inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-29 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.760, 76.710, 103.880 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.390 - 1.800 |
R-factor | 0.1944 |
Rwork | 0.192 |
R-free | 0.23930 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.025 |
RMSD bond angle | 2.030 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.940 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.077 | 0.325 |
Number of reflections | 35772 | |
<I/σ(I)> | 2.3 | |
Completeness [%] | 98.9 | 93.2 |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 4.5 | 291 | 18% PEG 1000, 0.1 Na-Acetate pH4.5, 5% Glycerol, vapor diffusion, temperature 291K |