2AN3
Structure of PNMT with S-adenosyl-L-homocysteine and the semi-rigid analogue acceptor substrate cis-(1R,2S)-2-amino-1-tetralol.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-08-24 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 93.780, 93.780, 187.120 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.310 - 2.200 |
| Rwork | 0.217 |
| R-free | 0.25600 |
| 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] | 66.310 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.079 | 0.464 |
| Number of reflections | 42859 | |
| <I/σ(I)> | 12.8 | 3.7 |
| Completeness [%] | 99.2 | 99.4 |
| Redundancy | 6.67 | 6.28 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 293 | PEG 6000, LiCl, cacodylate, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
