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 |