6GBL
Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2017-11-19 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5419 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 155.797, 53.560, 89.339 |
Unit cell angles | 90.00, 107.21, 90.00 |
Refinement procedure
Resolution | 41.610 - 1.950 |
R-factor | 0.17959 |
Rwork | 0.177 |
R-free | 0.21957 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hyz |
RMSD bond length | 0.011 |
RMSD bond angle | 1.482 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.610 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.046 | 0.224 |
Number of reflections | 45387 | 3967 |
<I/σ(I)> | 10.91 | 3.05 |
Completeness [%] | 87.8 | 77.54 |
Redundancy | 7.4 | 7.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 293 | 0.2M Magnesium acetate 4H2O 0.1M Na cacodylate pH=6.4 16% PEG 8000 |