3RC9
Crystal Structure of the K102A mutant of KijD10, a 3-ketoreductase from Actinomadura kijaniata in complex with TDP-benzene and NADP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-01-22 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 72.975, 104.464, 145.021 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.000 - 1.910 |
| R-factor | 0.20627 |
| Rwork | 0.204 |
| R-free | 0.24525 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | model generated using binary complex pdb entry 3RBV |
| RMSD bond length | 0.011 |
| RMSD bond angle | 2.337 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.760 | 2.010 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.067 | 0.254 |
| Number of reflections | 37962 | |
| <I/σ(I)> | 12.9 | 2.2 |
| Completeness [%] | 91.1 | 73.1 |
| Redundancy | 4.1 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 1.0 M sodium/potassium phosphate, 100 mM HEPPS, 5 mM NADP, 5 mM TDP-benzene, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
