8PI1
Bicyclic INCYPRO Pseudomonas fluorescens esterase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-27 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 254.800, 146.250, 154.590 |
| Unit cell angles | 90.00, 122.63, 90.00 |
Refinement procedure
| Resolution | 77.720 - 2.500 |
| R-factor | 0.1842 |
| Rwork | 0.182 |
| R-free | 0.22349 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.868 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.000 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 164678 | 18210 |
| <I/σ(I)> | 8.88 | 1.12 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 14.1 | |
| CC(1/2) | 0.997 | 0.521 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 10 | 293 | 100 mM CHES pH10 25 % (w/v) PEG3000 |
