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 |