1N7I
The structure of Phenylethanolamine N-methyltransferase in complex with S-adenosylhomocysteine and the inhibitor LY134046
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-07-31 |
| Detector | RIGAKU RAXIS IIC |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 94.350, 94.350, 186.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 * - 2.800 |
| R-factor | 0.238 |
| Rwork | 0.227 |
| R-free | 0.27800 * |
| Structure solution method | Difference fourier |
| RMSD bond length | 0.010 * |
| RMSD bond angle | 1.540 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 * | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.075 | 0.332 |
| Total number of observations | 80055 * | |
| Number of reflections | 20430 | |
| <I/σ(I)> | 14.4 | 2.5 |
| Completeness [%] | 94.7 | 89 |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.25 | 20 * | PEG 6K, lithium chloride, cacodylate, pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | dithiothreitol | 11 (mM) | |
| 2 | 1 | drop | AdoHcy | 2 (mM) | |
| 3 | 1 | drop | 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine | 15 (mM) | |
| 4 | 1 | reservoir | cacodylate | 0.1 (M) | pH6-6.25 |
| 5 | 1 | reservoir | PEG6000 | 6-10 (%) | |
| 6 | 1 | reservoir | 0.25 (M) | ||
| 7 | 1 | drop | protein | 80 (mg/ml) |
