4ZXA
Crystal Structure of hydroquinone 1,2-dioxygenase PnpCD in complex with Cd2+ and 4-hydroxybenzonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-05-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9790 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.023, 181.048, 186.813 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.732 - 2.488 |
| R-factor | 0.189 |
| Rwork | 0.186 |
| R-free | 0.23730 |
| Structure solution method | SAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.067 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.488 | 2.500 |
| Number of reflections | 92003 | |
| <I/σ(I)> | 29.3 | 5.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.2 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Sodium thiocyanate, 20% w/v PEG 3350 |
