8SDD
Crystal structure of fluoroacetate dehalogenase Daro3835 H274N mutant with D107-glycolyl intermediate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2017-11-28 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.937, 58.485, 138.188 |
Unit cell angles | 90.00, 93.02, 90.00 |
Refinement procedure
Resolution | 30.400 - 2.000 |
R-factor | 0.2209 |
Rwork | 0.219 |
R-free | 0.26230 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.736 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.15_3448) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.000 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.049 | 0.098 |
Rpim | 0.025 | 0.075 |
Number of reflections | 43884 | 2917 |
<I/σ(I)> | 23.3 | 11.3 |
Completeness [%] | 94.6 | 85.5 |
Redundancy | 4.8 | 4.2 |
CC(1/2) | 0.998 | 0.986 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 25% (W/V) PEG3350, 0.2 M MGCL2, 0.1 M BIS-TRIS (PH 5.5) |