5DBG
Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NAD+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-06-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 92.124, 95.583, 173.036 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.950 |
| R-factor | 0.1795 |
| Rwork | 0.177 |
| R-free | 0.22950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6f |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.916 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.000 | 25.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
| Rmerge | 0.105 | 0.062 | 0.499 |
| Rmeas | 0.121 | 0.072 | 0.588 |
| Rpim | 0.059 | 0.035 | 0.304 |
| Total number of observations | 212900 | ||
| Number of reflections | 54153 | ||
| <I/σ(I)> | 9.6 | ||
| Completeness [%] | 96.5 | 95.6 | 93.7 |
| Redundancy | 3.9 | 3.8 | 3.1 |
| CC(1/2) | 0.993 | 0.785 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | Ammonium Acetate, Sodium Acetate trihydrate, Polyethylene Glycol 4000, Glycerol |
