6EXQ
Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-11-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 |
| Unit cell lengths | 31.336, 50.176, 60.570 |
| Unit cell angles | 105.28, 96.92, 99.03 |
Refinement procedure
| Resolution | 47.450 - 2.500 |
| R-factor | 0.1745 |
| Rwork | 0.170 |
| R-free | 0.25490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p7u |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.455 |
| Data reduction software | XDS (2013) |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | PHASER (2.5.5) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.450 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.138 | 0.897 |
| Rmeas | 0.162 | 1.048 |
| Rpim | 0.085 | 0.538 |
| Number of reflections | 11526 | 1722 |
| <I/σ(I)> | 6.9 | 1.3 |
| Completeness [%] | 96.1 | 96.6 |
| Redundancy | 3.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293.15 | 1.3 - 1.7 M ammonium sulfate, 100 mM sodium citrate pH 5.0, crystal growth in 4-8 weeks |
