2G70
Structure of human PNMT in complex with inhibitor 3-hydroxymethyl-7-nitro-THIQ and AdoMet (SAM)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ DW |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-07-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 94.240, 94.240, 187.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.800 - 2.400 |
| Rwork | 0.240 |
| R-free | 0.28500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1hnn |
| RMSD bond length | 0.008 |
| 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] | 29.800 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.074 | 0.559 |
| Total number of observations | 23577 | |
| Number of reflections | 33540 | 3249 |
| <I/σ(I)> | 12.7 | 3.6 |
| Completeness [%] | 99.0 | 97.9 |
| Redundancy | 7.07 | 7.25 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 293 | 0.6M ammonium phosphate, 0.1M Sodium citrate, pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
