4H1E
Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E DW |
Temperature [K] | 95 |
Detector technology | IMAGE PLATE |
Collection date | 2011-12-08 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.212, 89.936, 131.323 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.370 - 1.900 |
R-factor | 0.2617 |
Rwork | 0.260 |
R-free | 0.29680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1m4h |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | BUSTER-TNT (BUSTER 2.11.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.111 | 0.067 | 0.646 |
Number of reflections | 80509 | ||
<I/σ(I)> | 11.5 | 13.5 | 1.6 |
Completeness [%] | 98.8 | 99.1 | 91.5 |
Redundancy | 4.4 | 4.4 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes pH7, VAPOR DIFFUSION, HANGING DROP, temperature 277K |