2G71
Structure of hPNMT with inhibitor 3-fluoromethyl-7-trifluoropropyl-THIQ and AdoHcy
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ DW |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-11-19 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 94.150, 94.150, 188.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.960 - 2.200 |
Rwork | 0.213 |
R-free | 0.25100 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1hnn |
RMSD bond length | 0.006 |
RMSD bond angle | 1.300 |
Data reduction software | CrystalClear ((MSC/RIGAKU)) |
Data scaling software | d*TREK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.960 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.065 | 0.420 |
Total number of observations | 32246 | |
Number of reflections | 43750 | 4274 |
<I/σ(I)> | 14.3 | 4.6 |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.52 | 7.53 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 293 | PEG6K, LiCl, cacodylate, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |