4Z6R
Structure of H200E variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.70 Ang resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 110.457, 150.482, 95.957 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.430 - 1.700 |
| R-factor | 0.1427 |
| Rwork | 0.141 |
| R-free | 0.17430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ojt |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.580 |
| 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] | 29.605 | 29.605 | 1.790 |
| High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
| Rmerge | 0.026 | 0.711 | |
| Rmeas | 0.095 | ||
| Rpim | 0.041 | 0.012 | 0.363 |
| Total number of observations | 704029 | 22747 | 99446 |
| Number of reflections | 145565 | ||
| <I/σ(I)> | 12.2 | 39.5 | 2 |
| Completeness [%] | 83.5 | 72.7 | 87.9 |
| Redundancy | 4.8 | 5.4 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 293 | 14% PEG6000, 0.1M calcium acetate, 0.1M MES |
