4Z6Z
Structure of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.52 Ang resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-12-16 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9762 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 110.399, 151.247, 96.158 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.510 - 1.520 |
R-factor | 0.1226 |
Rwork | 0.121 |
R-free | 0.16090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ojt |
RMSD bond length | 0.009 |
RMSD bond angle | 1.289 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.720 | 29.511 | 1.600 |
High resolution limit [Å] | 1.520 | 4.810 | 1.520 |
Rmerge | 0.028 | 0.675 | |
Rmeas | 0.077 | ||
Rpim | 0.034 | 0.013 | 0.359 |
Total number of observations | 1094337 | 34103 | 141975 |
Number of reflections | 239601 | ||
<I/σ(I)> | 12 | 35.5 | 2.1 |
Completeness [%] | 97.5 | 91.6 | 93.9 |
Redundancy | 4.6 | 4.6 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 14% PEG6000, 0.1M calcium chloride, 0.1M MOPS |