1J79
Molecular Structure of Dihydroorotase: A Paradigm for Catalysis Through the Use of a Binuclear Metal Center
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-07-07 |
| Detector | CUSTOM-MADE |
| Wavelength(s) | 1.14020, 1.14050, 1.09045, 1.03320 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.600, 78.800, 180.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.700 |
| R-factor | 0.193 |
| Rwork | 0.191 |
| R-free | 0.25800 |
| Structure solution method | MAD |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.150 |
| Data reduction software | d*TREK |
| Data scaling software | HKL-2000 |
| Phasing software | SOLVE |
| Refinement software | TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.054 | 0.247 |
| Number of reflections | 114211 | 10107 * |
| <I/σ(I)> | 41.1 | 2.3 |
| Completeness [%] | 97.7 | 87.5 |
| Redundancy | 6.2 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Batch method * | 7 * | 4 * | used macroseeding * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | protein | 8 (mg/ml) | |
| 2 | 1 | 1 | HEPES | 10 (mM) | |
| 3 | 1 | 1 | 180 (mM) | ||
| 4 | 1 | 1 | N-carbamoyl-D,L-aspartate | 10 (mM) | |
| 5 | 1 | 1 | dithiothreitol | 5 (mM) | |
| 6 | 1 | 2 | PEG3400 | 6-9 (%) | |
| 7 | 1 | 2 | MES | 100 (mM) | |
| 8 | 1 | 2 | 75 (mM) | ||
| 9 | 1 | 2 | 150 (mM) |
