3DUY
Crystal structure of human beta-secretase in complex with NVP-AFJ144
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-11-18 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.537, 103.062, 100.602 |
Unit cell angles | 90.00, 103.64, 90.00 |
Refinement procedure
Resolution | 70.930 - 1.970 |
R-factor | 0.204 |
Rwork | 0.202 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fkn |
RMSD bond length | 0.005 |
RMSD bond angle | 0.800 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | CNX |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 70.930 | 2.030 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.068 | 0.395 |
Number of reflections | 107931 | 6065 |
<I/σ(I)> | 22.55 | 3.8 |
Completeness [%] | 93.5 | 61.7 |
Redundancy | 10.2 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 1.0M Ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K. Protein stock was BACE MUT46B batch XII 8.5 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 5-fold excess of NVP-AFJ144-NX-2 added from a 50mM stock solution in 90% DMSO-D6 (1.8% DMSO in drop). A solution containing 1.2M Ammonium sulfate, 25% Glycerol, 1mM NVP-AFJ144-NX-2 and 1.8% DMSO was used as cryo-protectant |