3VV8
Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 101.920, 101.920, 169.260 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.500 |
R-factor | 0.2272 |
Rwork | 0.224 |
R-free | 0.28660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.381 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 88.265 | 33.361 | 2.640 |
High resolution limit [Å] | 2.500 | 7.910 | 2.500 |
Rmerge | 0.034 | 0.466 | |
Rmeas | 0.048 | 0.572 | |
Rpim | 0.030 | 0.244 | |
Total number of observations | 1271 | 12660 | |
Number of reflections | 17437 | ||
<I/σ(I)> | 8.1 | 14.4 | 2.6 |
Completeness [%] | 94.8 | 87.8 | 93.7 |
Redundancy | 4.1 | 2.3 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 120mM sodium citrate, 200mM ammonium iodide, 30%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5, VAPOR DIFFUSION, SITTING DROP |