6GBJ
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 RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2017-11-06 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5419 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 69.490, 69.490, 186.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.650 - 1.630 |
| R-factor | 0.16352 |
| Rwork | 0.163 |
| R-free | 0.18127 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hyz |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.963 |
| 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] | 38.650 | 1.688 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Number of reflections | 57720 | 5611 |
| <I/σ(I)> | 13.53 | 2.81 |
| Completeness [%] | 99.7 | 98.79 |
| Redundancy | 5.3 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.1M HEPES pH=7 1.7M Li2SO4 |
