2G8N
Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-03-30 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 94.320, 94.320, 188.880 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.760 - 2.150 |
Rwork | 0.201 |
R-free | 0.24300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1hnn |
RMSD bond length | 0.009 |
RMSD bond angle | 1.400 |
Data reduction software | CrystalClear ((MSC/RIGAKU)) |
Data scaling software | d*TREK |
Phasing software | CNS |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.780 | 2.230 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.049 | 0.402 |
Total number of observations | 35700 | |
Number of reflections | 47217 | 4622 |
<I/σ(I)> | 16.7 | 4.8 |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.76 | 7.69 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 298 | PEG6K, LiCl, cacodylate, pH 5.8, vapor diffusion, hanging drop, temperature 298K |