7ZRN
Crystal structure of 10-epi-cubebol synthase from Sorangium cellulosum (ScCubS) in complex with Pyrophosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.916 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 74.315, 89.644, 100.563 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.920 - 1.820 |
R-factor | 0.1758 |
Rwork | 0.175 |
R-free | 0.20440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ps1 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.779 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.920 | 1.885 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.115 | 1.384 |
Rmeas | 0.126 | |
Rpim | 0.050 | 0.668 |
Number of reflections | 60876 | 5964 |
<I/σ(I)> | 9.36 | 1.08 |
Completeness [%] | 99.9 | 99.72 |
Redundancy | 6.2 | 5.2 |
CC(1/2) | 0.998 | 0.506 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1 M Imidazole, MES monohydrate acid pH 6.5, 0.03 M of each divalent cation, and 30% precipitant mix 2 40% v/v Ethylene glycol; 20% w/v PEG 8000 |