6WKC
Crystal structure of pentalenene synthase complexed with Mg2+ ions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-09-28 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.659, 73.745, 81.224 |
Unit cell angles | 90.00, 100.19, 90.00 |
Refinement procedure
Resolution | 19.986 - 1.650 |
R-factor | 0.1681 |
Rwork | 0.167 |
R-free | 0.19290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ps1 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.789 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.740 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.090 | 0.910 |
Number of reflections | 83734 | 12092 |
<I/σ(I)> | 14.9 | 2 |
Completeness [%] | 98.9 | 98 |
Redundancy | 6.8 | 6.7 |
CC(1/2) | 0.990 | 0.720 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 8-14% PEG4000, 100 mM HEPES, 200 mM MgCl2, 15% ethylene glycol and 10% 2-propanol |