4FSE
crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-04-29 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 86.334, 131.219, 88.947 |
| Unit cell angles | 90.00, 97.60, 90.00 |
Refinement procedure
| Resolution | 44.080 - 2.650 |
| R-factor | 0.2196 |
| Rwork | 0.217 |
| R-free | 0.26690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.364 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.740 |
| High resolution limit [Å] | 2.650 | 5.710 | 2.650 |
| Rmerge | 0.135 | 0.066 | 0.490 |
| Number of reflections | 56952 | ||
| <I/σ(I)> | 5.5 | ||
| Completeness [%] | 99.8 | 99.8 | 99 |
| Redundancy | 3.7 | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 298 | 35% PEG8K, 0.2 M ammonium sulfate, pH 6.2, vapor diffusion, hanging drop, temperature 298K |
