7D5B
BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-10-05 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.807, 74.396, 110.408 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.700 - 1.310 |
R-factor | 0.1966 |
Rwork | 0.195 |
R-free | 0.22170 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.635 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.700 | 61.700 | 1.560 |
High resolution limit [Å] | 1.310 | 9.160 | 1.310 |
Rmerge | 0.040 | 0.031 | 0.493 |
Rmeas | 0.051 | 0.039 | 0.640 |
Total number of observations | 283826 | ||
Number of reflections | 121628 | 315 | 49931 |
<I/σ(I)> | 11.26 | 35.05 | 1.95 |
Completeness [%] | 96.0 | 71.4 | 97.6 |
Redundancy | 2.334 | 2.416 | 2.278 |
CC(1/2) | 0.998 | 0.994 | 0.808 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 22.5 % PEG1500, 0.01 M Na Acetate pH 4.5, 0.06 M Na Citrate |