3KGG
X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): Perdeuteration of proteins for neutron diffraction
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2007-07-01 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.140, 83.150, 87.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 500.000 - 2.100 |
| R-factor | 0.1764 |
| Rwork | 0.176 |
| R-free | 0.21750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2GVW.pdb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.431 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 500.000 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.577 | |
| Number of reflections | 18978 | |
| <I/σ(I)> | 2.9 | |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 11 % PEG 6000, RT, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
