3NK0
Complex of 6-hydroxy-L-nicotine oxidase with inhibitor bound at active site and turnover product at exit cavity
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MPG/DESY, HAMBURG BEAMLINE BW6 |
Synchrotron site | MPG/DESY, HAMBURG |
Beamline | BW6 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-03-17 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.05 |
Spacegroup name | P 4 3 2 |
Unit cell lengths | 163.677, 163.677, 163.677 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 14.400 - 2.150 |
R-factor | 0.16648 |
Rwork | 0.164 |
R-free | 0.21043 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB code 3K7M |
RMSD bond length | 0.029 |
RMSD bond angle | 2.269 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.190 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.100 | 0.718 |
Number of reflections | 40984 | |
<I/σ(I)> | 14 | 2 |
Completeness [%] | 99.4 | 99.6 |
Redundancy | 4.5 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 20mM Sodium phosphate; 4M sodium formiate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |