6RT8
Structure of catharanthine synthase - an alpha-beta hydrolase from Catharanthus roseus with a cleaviminium intermediate bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-14 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.540, 121.030, 157.980 |
Unit cell angles | 90.00, 99.02, 90.00 |
Refinement procedure
Resolution | 52.010 - 2.190 |
R-factor | 0.1959 |
Rwork | 0.194 |
R-free | 0.23420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6rs4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.522 |
Data reduction software | XDS (20161101) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.7.17) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 52.010 | 52.010 | 2.230 |
High resolution limit [Å] | 2.190 | 12.000 | 2.190 |
Rmerge | 0.093 | 0.022 | 1.129 |
Rmeas | 0.100 | 0.024 | 1.219 |
Rpim | 0.038 | 0.009 | 0.457 |
Total number of observations | 6260 | 52594 | |
Number of reflections | 152727 | 945 | 7478 |
<I/σ(I)> | 14.1 | 71.1 | 2 |
Completeness [%] | 98.3 | 95.8 | 97.7 |
Redundancy | 7 | 6.6 | 7 |
CC(1/2) | 0.999 | 0.999 | 0.559 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | NULL |