4DPI
BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512
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 | 48.600, 76.920, 104.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.030 - 1.900 |
R-factor | 0.1745 |
Rwork | 0.172 |
R-free | 0.21940 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.025 |
RMSD bond angle | 1.969 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.843 | 52.000 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.041 | 0.241 | |
Total number of observations | 4861 | 18196 | |
Number of reflections | 31429 | ||
<I/σ(I)> | 13.5 | 13.2 | 2.9 |
Completeness [%] | 99.7 | 99.8 | 97.9 |
Redundancy | 4.6 | 4.3 | 4.1 |
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 |