3ESD
cut-2b; NCN-Pt-Pincer-Cutinase Hybrid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-03-11 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0332 |
| Spacegroup name | H 3 |
| Unit cell lengths | 72.360, 72.360, 110.770 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.000 - 1.220 |
| Rwork | 0.199 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cua |
| RMSD bond length | 0.020 |
| RMSD bond angle | 0.040 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 1.290 |
| High resolution limit [Å] | 1.220 | 1.220 |
| Rmerge | 0.100 | 0.805 |
| Number of reflections | 61949 | |
| <I/σ(I)> | 5.7 | 1.2 |
| Completeness [%] | 97.1 | 100 |
| Redundancy | 3.6 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 291 | 6%(w/v) PEG-3350, 30%(v/v) glycerol, 0.05M BisTrisP, 0.1M potassium thiocyanate, pH 8.5, VAPOR DIFFUSION, temperature 291K |
