2WXD
A MICROMOLAR O-SULFATED THIOHYDROXIMATE INHIBITOR BOUND TO PLANT MYROSINASE
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 | 2008-02-18 |
| Detector | ADSC CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 136.245, 137.567, 80.723 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 68.780 - 1.600 |
| R-factor | 0.14368 |
| Rwork | 0.143 |
| R-free | 0.16408 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e4m |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.574 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.850 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.080 | 0.380 |
| Number of reflections | 99631 | |
| <I/σ(I)> | 5.9 | 1.71 |
| Completeness [%] | 99.7 | 98.4 |
| Redundancy | 4.63 | 3.87 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | TRIS-HCL PH 8, 68 % SAT AMMONIUM SULFATE; PROTEIN IN HEPES PH 6.5, 150 MM NACL, 0.02 MM ZNSO4; HANGING DROPS 2 AND 2 UL |
