6J39
Crystal structure of CmiS2 with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
Synchrotron site | Photon Factory |
Beamline | AR-NW12A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-21 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.203, 84.013, 89.926 |
Unit cell angles | 90.00, 97.27, 90.00 |
Refinement procedure
Resolution | 44.360 - 2.450 |
R-factor | 0.21641 |
Rwork | 0.214 |
R-free | 0.27028 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ryi |
RMSD bond length | 0.010 |
RMSD bond angle | 1.487 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.550 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.059 | 0.416 |
Number of reflections | 32256 | 3633 |
<I/σ(I)> | 13.8 | 2.8 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | MES-Na, PEG3350, hexaamminecobalt(III) chloride |