4Z6W
Structure of H200N variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-nitrocatechol at 1.57 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 | 2012-04-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9801 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 110.469, 150.646, 95.996 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.730 - 1.570 |
| R-factor | 0.1386 |
| Rwork | 0.137 |
| R-free | 0.16290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ojt |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.530 |
| 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] | 48.000 | 45.733 | 1.650 |
| High resolution limit [Å] | 1.570 | 4.960 | 1.570 |
| Rmerge | 0.044 | 0.813 | |
| Rmeas | 0.097 | ||
| Rpim | 0.037 | 0.019 | 0.367 |
| Total number of observations | 1452866 | 47757 | 177657 |
| Number of reflections | 218224 | ||
| <I/σ(I)> | 12.6 | 32.9 | 2.2 |
| Completeness [%] | 98.1 | 99.7 | 95.3 |
| Redundancy | 6.7 | 6.4 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 14% PEG6000, 0.1M calcium acetate, 0.1M MOPS |
