7D5A
Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2015-11-26 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.100, 102.100, 170.041 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.200 |
| R-factor | 0.2087 |
| Rwork | 0.207 |
| R-free | 0.24240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.396 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.15) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.210 | 44.210 | 2.270 |
| High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
| Rmerge | 0.107 | 0.036 | 0.507 |
| Rmeas | 0.116 | 0.039 | 0.547 |
| Rpim | 0.043 | 0.016 | 0.202 |
| Total number of observations | 191485 | 2692 | 16393 |
| Number of reflections | 27297 | 478 | 2323 |
| <I/σ(I)> | 12.7 | 23 | 3.9 |
| Completeness [%] | 99.9 | 98.9 | 99.5 |
| Redundancy | 7 | 5.6 | 7.1 |
| CC(1/2) | 0.997 | 0.999 | 0.891 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M sodium citrate tribasic pH6.5, 0.2 M ammonium iodide, 18% w/v PEG 5000MME |
