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 |
