1JQE
Crystal Structure Analysis of Human Histamine Methyltransferase (Ile105 Polymorphic Variant) Complexed with AdoHcy and Antimalarial Drug Quinacrine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-05-17 |
| Detector | CUSTOM-MADE |
| Wavelength(s) | 1.1000 |
| Spacegroup name | P 6 |
| Unit cell lengths | 130.340, 130.340, 63.010 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 1.910 |
| R-factor | 0.199 |
| Rwork | 0.195 |
| R-free | 0.23900 * |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | Partially refined 3.3A SeMet HNMT/AdoMet/Histamine structure solved by MAD phasing (crystal grown at pH 7.5). |
| RMSD bond length | 0.008 |
| RMSD bond angle | 22.600 * |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.940 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.033 | 0.213 |
| Total number of observations | 202140 * | |
| Number of reflections | 44743 * | 946 * |
| <I/σ(I)> | 38.1 | 3 |
| Completeness [%] | 94.2 | 43.8 |
| Redundancy | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 289 | PEG 8000, sodium phosphate, citric acid, sodium chloride, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG8000 | 20 (%) | |
| 2 | 1 | reservoir | phosphate citrate | 100 (mM) | pH4.2 |
| 3 | 1 | reservoir | 200 (mM) | ||
| 4 | 1 | drop | protein | 15-20 (mg/ml) |
