3IE3
Structural basis for the binding of the anti-cancer compound 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) to human glutathione S-transferases
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-01 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 0.933 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 77.869, 89.535, 68.916 |
Unit cell angles | 90.00, 98.04, 90.00 |
Refinement procedure
Resolution | 29.210 - 1.800 |
R-factor | 0.18042 |
Rwork | 0.179 |
R-free | 0.20938 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gss |
RMSD bond length | 0.007 |
RMSD bond angle | 1.373 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | FFT |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.210 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.058 | 0.178 |
Number of reflections | 42435 | |
<I/σ(I)> | 17.4 | 8.05 |
Completeness [%] | 99.1 | 99 |
Redundancy | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 1.8M AMMONIUM SULFATE, 100MM MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |