7E9R
Crystal structure of Sesquisabinene B Synthase 1 mutant T313S
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | RRCAT INDUS-2 BEAMLINE PX-BL21 |
Synchrotron site | RRCAT INDUS-2 |
Beamline | PX-BL21 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-11-06 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 |
Unit cell lengths | 81.877, 82.058, 136.830 |
Unit cell angles | 99.77, 91.55, 119.78 |
Refinement procedure
Resolution | 45.620 - 3.410 |
R-factor | 0.2227 |
Rwork | 0.219 |
R-free | 0.28270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6k16 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.334 |
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] | 45.620 | 3.550 |
High resolution limit [Å] | 3.410 | 3.410 |
Rmerge | 0.247 | 0.757 |
Rmeas | 0.349 | 1.070 |
Rpim | 0.247 | 0.757 |
Number of reflections | 40630 | 4530 |
<I/σ(I)> | 3.4 | 1.2 |
Completeness [%] | 98.4 | 96.6 |
Redundancy | 2.2 | 2.1 |
CC(1/2) | 0.931 | 0.523 |
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 |