6GBK
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 | 2017-09-04 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5419 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 156.749, 53.090, 89.230 |
| Unit cell angles | 90.00, 106.81, 90.00 |
Refinement procedure
| Resolution | 41.470 - 1.900 |
| R-factor | 0.18369 |
| Rwork | 0.182 |
| R-free | 0.21197 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hyz |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.608 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.470 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.090 | 0.478 |
| Number of reflections | 55705 | 5523 |
| <I/σ(I)> | 5.56 | 1.49 |
| Completeness [%] | 99.9 | 99.87 |
| Redundancy | 3.3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.2M MgCl2 6H2O 0.1M Tris pH=7.5 20% PEG 4000 |
