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 |