2ABB
Structure of PETN reductase Y186F in complex with cyanide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-03-18 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.618, 68.664, 88.602 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 14.370 - 1.000 |
| R-factor | 0.13924 |
| Rwork | 0.138 |
| R-free | 0.15486 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1vyr |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.513 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.9999) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 | 1.030 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Rmerge | 0.087 | |
| Number of reflections | 169624 | |
| <I/σ(I)> | 11.1 | 1.9 |
| Completeness [%] | 98.2 | 84 |
| Redundancy | 4.2 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 25%(w/v) PEG 3000, 0.1M trisodium citrate, 0.1M cacodylic acid(pH 6.2), 17%(v/v) isopropanol, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
