5NX6
Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-05-05 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.99 |
Spacegroup name | P 1 |
Unit cell lengths | 60.810, 60.830, 64.100 |
Unit cell angles | 90.04, 92.89, 101.98 |
Refinement procedure
Resolution | 32.264 - 1.630 |
R-factor | 0.1675 |
Rwork | 0.166 |
R-free | 0.19380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ps1 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.150 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_2621: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.270 | 1.660 |
High resolution limit [Å] | 1.630 | 1.630 |
Rmerge | 0.090 | 0.639 |
Rpim | 0.090 | 0.639 |
Number of reflections | 107492 | 5258 |
<I/σ(I)> | 6.7 | 1.2 |
Completeness [%] | 96.0 | 94.6 |
Redundancy | 1.8 | 1.8 |
CC(1/2) | 0.987 | 0.479 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 90mM of LiNaK (0.3M lithium sulphate, 0.3M sodium sulphate, 0.3 M potassium sulphate), 0.1M of buffer system 4 (1M MOPSO, 1M Bis-Tris) pH 6.5 and 50% precipitant mix 8 (10% PEG 20000, 50% trimethyl propane, 2% NDSB 195) |