5DBI
Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NAD+ and 10-oxogeranial
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 | 92.056, 94.629, 172.818 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.200 |
| R-factor | 0.1658 |
| Rwork | 0.163 |
| R-free | 0.20989 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6f |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.763 |
| 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 | 2.280 |
| High resolution limit [Å] | 2.200 | 4.730 | 2.200 |
| Rmerge | 0.048 | 0.030 | 0.329 |
| Rmeas | 0.055 | 0.034 | 0.375 |
| Rpim | 0.026 | 0.017 | 0.179 |
| Total number of observations | 161798 | ||
| Number of reflections | 41981 | ||
| <I/σ(I)> | 10.4 | ||
| Completeness [%] | 99.7 | 99.5 | 98.3 |
| Redundancy | 4.2 | 4 | 4.1 |
| CC(1/2) | 0.998 | 0.929 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | Ammonium Acetate, Sodium Acetate trihydrate, Polyethylene Glycol 4000, Glycerol |
