6BRM
The crystal structure of isothiocyanate hydrolase from Delia radicum gut bacteria
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-08 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 179.163, 79.526, 90.408 |
Unit cell angles | 90.00, 89.98, 90.00 |
Refinement procedure
Resolution | 49.840 - 2.550 |
R-factor | 0.20749 |
Rwork | 0.206 |
R-free | 0.24335 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rpc |
RMSD bond length | 0.007 |
RMSD bond angle | 1.865 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.590 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.113 | 0.724 |
Rmeas | 0.134 | 0.867 |
Rpim | 0.072 | 0.471 |
Number of reflections | 81359 | 3647 |
<I/σ(I)> | 10.8 | 1.28 |
Completeness [%] | 97.9 | 88.1 |
Redundancy | 3.4 | 3.2 |
CC(1/2) | 0.786 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 286 | 0.2M calcium acetate, 0.1M HEPES:NaOH, 10% (w/v) PEG8000 |