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 |
