6WI6
Crystal structure of plantacyclin B21AG
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-15 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 44.131, 93.170, 49.493 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.580 - 1.800 |
| R-factor | 0.1739 |
| Rwork | 0.169 |
| R-free | 0.21520 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.697 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.580 | 46.580 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.010 | 1.800 |
| Rmerge | 0.076 | 0.034 | 0.762 |
| Rmeas | 0.079 | 0.036 | 0.795 |
| Rpim | 0.022 | 0.012 | 0.223 |
| Total number of observations | 128402 | 1068 | 7062 |
| Number of reflections | 9770 | 101 | 573 |
| <I/σ(I)> | 15.5 | 35.6 | 2.4 |
| Completeness [%] | 99.8 | 99.7 | 96.7 |
| Redundancy | 13.1 | 10.6 | 12.3 |
| CC(1/2) | 0.999 | 1.000 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293.15 | 1.1 M sodium malonate, 0.1 M HEPES pH7.0 and 0.5% v/v JED-2003 |
