7E6W
Crystal structure of Sesquisabinene B Synthase 1 mutant G418A and F419N
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 | 2020-01-27 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.976 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.067, 61.030, 182.710 |
Unit cell angles | 90.00, 93.04, 90.00 |
Refinement procedure
Resolution | 45.610 - 3.100 |
R-factor | 0.2398 |
Rwork | 0.238 |
R-free | 0.27470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6k16 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.553 |
Data reduction software | XDS (Feb 1,2021) |
Data scaling software | Aimless (1.11.21) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.580 | 3.310 |
High resolution limit [Å] | 3.100 | 3.100 |
Rmerge | 0.081 | 0.859 |
Rmeas | 0.097 | 1.000 |
Rpim | 0.053 | 0.554 |
Number of reflections | 21943 | 3923 |
<I/σ(I)> | 11.5 | 1.7 |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 6.2 | 6.4 |
CC(1/2) | 0.999 | 0.895 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 0.1M MES (pH-6.5), 0.1M Magnesium Acetate, 10% PEG 10,000 |