27CT
Crystal structure of de novo designed esterase RPA1511-2297
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2026-05-21 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97861 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 128.230, 44.850, 161.890 |
| Unit cell angles | 90.00, 113.31, 90.00 |
Refinement procedure
| Resolution | 19.720 - 3.200 |
| R-factor | 0.2716 |
| Rwork | 0.269 |
| R-free | 0.30310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.532 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (2.1_6048) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.720 | 3.420 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Rmerge | 0.073 | 0.139 |
| Rmeas | 0.104 | 0.197 |
| Rpim | 0.073 | 0.139 |
| Number of reflections | 28090 | 1624 |
| <I/σ(I)> | 7.1 | 2.8 |
| Completeness [%] | 98.2 | 88.07 |
| Redundancy | 1.7 | 1.7 |
| CC(1/2) | 0.992 | 0.919 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.05M MgCl2, 0.1M HEPES pH 8.0, 31% PEG550 monoethylether |
