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 |