8V3K
F95S-F198S epi-Isozizaene Synthase: complex with 3 Mg2+, inorganic pyrophosphate, and benzyl triethyl ammonium cation
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-10-04 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.92 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 53.110, 47.098, 75.312 |
Unit cell angles | 90.00, 95.35, 90.00 |
Refinement procedure
Resolution | 29.330 - 1.470 |
R-factor | 0.1714 |
Rwork | 0.171 |
R-free | 0.19260 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.298 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.330 | 1.500 |
High resolution limit [Å] | 1.470 | 1.470 |
Rmerge | 0.072 | 0.442 |
Number of reflections | 62835 | 2934 |
<I/σ(I)> | 9.7 | 1.7 |
Completeness [%] | 99.7 | |
Redundancy | 3.8 | |
CC(1/2) | 0.997 | 0.703 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 0.1 M BisTris (6.4), 0.2 M Ammonium Sulfate, 0.05 M NaF, 31% (w/v) PEG 3350 |