1N7J
The structure of Phenylethanolamine N-methyltransferase in complex with S-adenosylhomocysteine and an iodinated inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-07-28 |
| Detector | RIGAKU RAXIS IIC |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 94.740, 94.740, 186.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 * - 2.700 |
| R-factor | 0.232 |
| Rwork | 0.232 |
| R-free | 0.26800 |
| Structure solution method | difference fourier |
| Starting model (for MR) | 1hnn |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| 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 * | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.075 | 0.279 |
| Total number of observations | 52232 * | |
| Number of reflections | 22078 | |
| <I/σ(I)> | 11.1 | 2.1 |
| Completeness [%] | 91.3 | 77 |
| Redundancy | 2.36 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 20 * | PEG 6K, lithium chloride, cacodylate , pH 6.0, 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 | 7-iodo-1,2,3,4-tetrahydroisoquinoline | 11 (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) |
