4GMI
BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571
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 | 2011-05-06 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.159, 76.672, 104.135 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.780 - 1.800 |
R-factor | 0.1605 |
Rwork | 0.158 |
R-free | 0.20050 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.027 |
RMSD bond angle | 2.186 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.742 | 48.159 | 1.890 |
High resolution limit [Å] | 1.798 | 5.680 | 1.800 |
Rmerge | 0.028 | 0.210 | |
Total number of observations | 5254 | 12580 | |
Number of reflections | 34506 | ||
<I/σ(I)> | 17.2 | 18.2 | 3.6 |
Completeness [%] | 94.3 | 99.4 | 68.4 |
Redundancy | 4.2 | 4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 291 | 18% PEG 1000, 0.1 Na-Acetate, 5% Glycerol , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |