5WQK
Crystal structure of 3-Mercaptopyruvate Sulfurtransferase(3MST) in complex with compound1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-11-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.328, 149.686, 54.013 |
| Unit cell angles | 90.00, 110.08, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.700 |
| R-factor | 0.17699 |
| Rwork | 0.175 |
| R-free | 0.22085 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.852 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.109 | 0.688 |
| Number of reflections | 59621 | |
| <I/σ(I)> | 14.5 | |
| Completeness [%] | 98.0 | 96.6 |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.660 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | PEG 3,350, HEPES-NaOH, NaCl |
