9NB7
Serial synchrotron X-ray diffraction structure of papain microcrystals soaked with natural product E405
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 298 |
| Detector technology | PIXEL |
| Collection date | 2024-11-05 |
| Detector | PSI JUNGFRAU 4M |
| Wavelength(s) | 1.072 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.500, 48.900, 101.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.050 - 1.800 |
| R-factor | 0.1759 |
| Rwork | 0.174 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.041 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.050 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 37928 | 1877 |
| <I/σ(I)> | 4.6 | 1.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 297.15 | |
| CC(1/2) | 0.935 | 0.397 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 889 mM NaCl, 58% methanol in reservoir. 66% methanol in sitting drop |
