8SU5
F198T 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-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-07-19 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 53.261, 47.238, 75.154 |
Unit cell angles | 90.00, 95.39, 90.00 |
Refinement procedure
Resolution | 29.330 - 1.480 |
R-factor | 0.1679 |
Rwork | 0.168 |
R-free | 0.17870 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.222 |
Data reduction software | MOSFLM |
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 | 1.510 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.055 | 0.632 |
Number of reflections | 116473 | 2826 |
<I/σ(I)> | 12.4 | 2 |
Completeness [%] | 99.5 | |
Redundancy | 3.4 | |
CC(1/2) | 0.999 | 0.720 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 100 mM Bis-Tris (pH 6.3), 200 mM (NH4)2SO4, 30% (w/v) PEG 3350 |