9GBT
De novo designed retro-aldolase 13 (RAD13)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-12 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.044, 76.936, 59.619 |
| Unit cell angles | 90.00, 91.23, 90.00 |
Refinement procedure
| Resolution | 59.610 - 2.430 |
| R-factor | 0.2255 |
| Rwork | 0.223 |
| R-free | 0.26720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.526 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.610 | 2.620 |
| High resolution limit [Å] | 2.428 | 2.430 |
| Rmerge | 0.221 | 2.641 |
| Rmeas | 0.238 | 2.859 |
| Rpim | 0.088 | 1.081 |
| Number of reflections | 15039 | 2922 |
| <I/σ(I)> | 4.54 | 0.47 |
| Completeness [%] | 98.9 | 98.88 |
| Redundancy | 7.2 | 6.9 |
| CC(1/2) | 0.996 | 0.460 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | Hampton Research JCSG Plus A1 50% PEG 400, 0.1 M Sodium acetate pH 4.5 |
