6EX8
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 | 2013-11-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 |
Unit cell lengths | 31.830, 49.753, 67.569 |
Unit cell angles | 103.56, 98.89, 100.81 |
Refinement procedure
Resolution | 47.030 - 1.600 |
R-factor | 0.1384 |
Rwork | 0.136 |
R-free | 0.17660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2p7u |
RMSD bond length | 0.022 |
RMSD bond angle | 1.890 |
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] | 47.030 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.072 | 0.820 |
Rmeas | 0.085 | 0.960 |
Rpim | 0.044 | 0.496 |
Number of reflections | 48169 | 6959 |
<I/σ(I)> | 10.3 | 1.9 |
Completeness [%] | 94.3 | 93.1 |
Redundancy | 3.6 | 3.6 |
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 growth in 4-8 weeks |