3GUR
Crystal Structure of mu class glutathione S-transferase (GSTM2-2) in complex with glutathione and 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-05-08 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.750, 78.016, 219.362 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.430 - 2.500 |
R-factor | 0.21623 |
Rwork | 0.213 |
R-free | 0.27345 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hnc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.454 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 109.700 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.086 | 0.100 |
Number of reflections | 32108 | |
<I/σ(I)> | 18.32 | 7.01 |
Completeness [%] | 93.2 | 83.1 |
Redundancy | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 16% PEG 8000, 200mM NaCl, 100mM MES , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |