4Z6U
Structure of H200E variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-nitrocatechol at 1.48 Ang resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-12-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9801 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 110.268, 150.875, 95.919 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.700 - 1.480 |
R-factor | 0.1196 |
Rwork | 0.117 |
R-free | 0.16210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ojt |
RMSD bond length | 0.012 |
RMSD bond angle | 1.469 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.15) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.700 | 45.706 | 1.560 |
High resolution limit [Å] | 1.480 | 4.680 | 1.480 |
Rmerge | 0.021 | 0.835 | |
Rmeas | 0.069 | ||
Rpim | 0.031 | 0.011 | 0.425 |
Total number of observations | 1177706 | 36885 | 169240 |
Number of reflections | 262655 | ||
<I/σ(I)> | 14.6 | 51.6 | 2 |
Completeness [%] | 99.2 | 95.2 | 99.4 |
Redundancy | 4.5 | 4.4 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 14% PEG6000, 0.1M calcium acetate, 0.1M MOPS |