4Z6T
Structure of H200N variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.50 Ang resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-10-14 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9173 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 110.183, 149.939, 95.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.490 - 1.500 |
R-factor | 0.1181 |
Rwork | 0.116 |
R-free | 0.16210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ojt |
RMSD bond length | 0.011 |
RMSD bond angle | 1.407 |
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] | 29.490 | 29.486 | 1.580 |
High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
Rmerge | 0.030 | 0.796 | |
Rmeas | 0.100 | ||
Rpim | 0.044 | 0.015 | 0.391 |
Total number of observations | 1212267 | 40338 | 171811 |
Number of reflections | 248661 | ||
<I/σ(I)> | 11.6 | 38.6 | 2 |
Completeness [%] | 98.6 | 97.7 | 95.7 |
Redundancy | 4.9 | 4.9 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 14% PEG6000, 0.1M calcium acetate, 0.1M Tris-HCl |