3KPU
Crystal Structure of hPNMT in Complex AdoHcy and 4-quinolinol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-07 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 94.345, 94.345, 188.513 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.029 - 2.400 |
| R-factor | 0.23 |
| Rwork | 0.227 |
| R-free | 0.29100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hnn |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.000 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK (9.7 W8RSSI) |
| Phasing software | MIFit |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.030 | 35.030 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
| Rmerge | 0.151 | 0.047 | 0.436 |
| Total number of observations | 8248 | 9429 | |
| Number of reflections | 31980 | ||
| <I/σ(I)> | 5.3 | 15.9 | 2.2 |
| Completeness [%] | 93.8 | 84.6 | 88.3 |
| Redundancy | 4.69 | 2.55 | 3.17 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 298 | PEG6K, LiCl, cacodylate, pH 5.8, vapor diffusion, hanging drop, temperature 298K |
