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 |