5WQJ
Crystal structure of 3-Mercaptopyruvate Sulfurtransferase(3MST) in complex with compound1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-05 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.90000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.355, 150.360, 54.307 |
| Unit cell angles | 90.00, 110.09, 90.00 |
Refinement procedure
| Resolution | 30.260 - 1.200 |
| R-factor | 0.14117 |
| Rwork | 0.140 |
| R-free | 0.17074 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.850 |
| 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 | 1.220 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.073 | 0.736 |
| Number of reflections | 170429 | |
| <I/σ(I)> | 14.5 | |
| Completeness [%] | 97.5 | 100 |
| Redundancy | 3.7 | 3.6 |
| CC(1/2) | 0.590 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | PEG 3,350, HEPES-NaOH, NaCl |
