9HVB
High-efficiency Kemp eliminases by complete computational design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-17 |
| Detector | RIGAKU HyPix-3000 |
| Wavelength(s) | 1.34 |
| Spacegroup name | P 61 |
| Unit cell lengths | 98.541, 98.541, 40.483 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.227 - 2.000 |
| R-factor | 0.1938 |
| Rwork | 0.192 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.751 |
| Data reduction software | CrystalClear |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.230 | 2.072 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.114 | 0.507 |
| Rmeas | 0.524 | |
| Rpim | 0.030 | 0.129 |
| Number of reflections | 15405 | 1519 |
| <I/σ(I)> | 19.73 | 6.03 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 15 | 6.03 |
| CC(1/2) | 0.998 | 0.942 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3.5 | 292 | 0.15 M lithium sulfate monohydrate, 0.1 M citric acid (pH 3.5), and 18% polyethylene glycol (PEG) 6000 |
