3C6B
Reaction product of paraoxon and S-formylglutathione hydrolase W197I mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Detector technology | CCD |
| Collection date | 2007-07-02 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 57.902, 68.990, 78.993 |
| Unit cell angles | 90.00, 92.58, 90.00 |
Refinement procedure
| Resolution | 78.810 - 2.170 |
| R-factor | 0.19323 |
| Rwork | 0.190 |
| R-free | 0.25169 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | ID 1pv1 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.059 |
| Data reduction software | SAINT |
| Data scaling software | PROTEUM PLUS (PLUS) |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.910 | 2.260 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Number of reflections | 16188 | |
| <I/σ(I)> | 11.13 | 2.32 |
| Completeness [%] | 97.8 | 82.8 |
| Redundancy | 5.05 | 2.35 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 290 | 0.085M Sodium Acetate trihydrate pH 4.6, 0.17M Ammonium Acetate, 25.5% w/v PEG 4000, 15% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
