5DBF
Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NADPH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-05-30 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.769, 94.887, 172.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.000 |
| R-factor | 0.1948 |
| Rwork | 0.192 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6f |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.717 |
| 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 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.300 | 2.000 |
| Rmerge | 0.064 | 0.039 | 0.396 |
| Rmeas | 0.072 | 0.044 | 0.441 |
| Rpim | 0.032 | 0.020 | 0.191 |
| Total number of observations | 247973 | ||
| Number of reflections | 49651 | ||
| <I/σ(I)> | 18.1 | ||
| Completeness [%] | 97.6 | 97.8 | 91.1 |
| Redundancy | 5 | 4.6 | 5 |
| CC(1/2) | 0.997 | 0.947 |
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 |
