7X2Y
Crystal Structure of cis-4,5-dihydrodiol phthalate dehydrogenase in complex with NAD+ and 3-Hydroxybenzoate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-13 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.579, 88.315, 162.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.180 - 2.480 |
| R-factor | 0.1943 |
| Rwork | 0.192 |
| R-free | 0.23510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3moi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.643 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.180 | 2.540 |
| High resolution limit [Å] | 2.480 | 2.480 |
| Number of reflections | 28203 | 3138 |
| <I/σ(I)> | 11.6 | |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 6.8 | |
| CC(1/2) | 0.994 | 0.904 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Ammonium phosphate dibasic, and 20 % polyethylene glycol 3350, 100 mM Tris buffer pH 8.0 |
