3ESA
cut-1b; NCN-Pt-Pincer-Cutinase Hybrid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9395 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 33.970, 71.859, 68.568 |
| Unit cell angles | 90.00, 96.94, 90.00 |
Refinement procedure
| Resolution | 33.730 - 2.000 |
| R-factor | 0.20164 |
| Rwork | 0.199 |
| R-free | 0.25348 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cua |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.596 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.3.0008) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.000 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.089 | 0.410 |
| Number of reflections | 22076 | |
| <I/σ(I)> | 13.6 | 2.4 |
| Completeness [%] | 95.0 | 99.5 |
| Redundancy | 3.5 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 291 | 22%(w/v) PEG-6000, 0.1M sodium acetate, 0.2M sodium chloride, pH 5.5, VAPOR DIFFUSION, temperature 291K |
