3RCB
Crystal structure of the K102E 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 | 2011-01-26 |
Detector | Bruker Platinum 135 |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 72.371, 103.497, 145.154 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 65.000 - 2.490 |
R-factor | 0.19192 |
Rwork | 0.189 |
R-free | 0.25299 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | model generated using binary complex PDB entry 3RBV |
RMSD bond length | 0.010 |
RMSD bond angle | 2.275 |
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] | 84.270 | 2.580 |
High resolution limit [Å] | 2.490 | 2.490 |
Rmerge | 0.096 | 0.238 |
Number of reflections | 18970 | |
<I/σ(I)> | 10.6 | 3.2 |
Completeness [%] | 96.9 | 86.9 |
Redundancy | 4 | 10.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 1.2 M sodium/potassium phosphate, 100 mM HEPPS, 5 mM TDP-benzene, 5 mM NADP, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |