3PK2
Artificial Transfer Hydrogenases for the Enantioselective Reduction of Cyclic Imines
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-09-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9793 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 57.616, 57.616, 184.031 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.900 |
| R-factor | 0.18502 |
| Rwork | 0.184 |
| R-free | 0.20445 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.011 |
| RMSD bond angle | 2.235 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.109 | 0.201 |
| Number of reflections | 11601 | |
| <I/σ(I)> | 9.7 | 4.5 |
| Completeness [%] | 91.2 | 87.4 |
| Redundancy | 5.5 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 3.5 uL precipitation buffer (2.0 M ammonium sulfate, 0.1 M sodium acetate) mixed with 6.5 uL protein (26 mg/mL) and equilibrated against precipitation buffer, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
