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 |
