9HVG
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 | 2023-08-31 |
| Detector | RIGAKU HyPix-3000 |
| Wavelength(s) | 1.34 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 48.529, 88.944, 131.185 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.300 - 1.901 |
| R-factor | 0.1999 |
| Rwork | 0.197 |
| R-free | 0.25720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.910 |
| Data reduction software | CrysalisPro |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.300 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.066 | 0.384 |
| Rmeas | 0.072 | |
| Rpim | 0.027 | 0.160 |
| Number of reflections | 22686 | 2222 |
| <I/σ(I)> | 26.2 | 3.96 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 6.9 | 6.6 |
| CC(1/2) | 0.998 | 0.875 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 292 | 8% Tacsimate (pH 7.0) and 20% PEG 3350 |
