5RP9
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen B7a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 68.290, 68.290, 103.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.280 - 1.480 |
| R-factor | 0.1645 |
| Rwork | 0.164 |
| R-free | 0.18230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.862 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.19.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.280 | 29.280 | 1.510 |
| High resolution limit [Å] | 1.480 | 8.130 | 1.480 |
| Rmerge | 0.024 | 0.013 | 0.192 |
| Rmeas | 0.034 | 0.018 | 0.271 |
| Rpim | 0.024 | 0.013 | 0.192 |
| Total number of observations | 76831 | 473 | 3572 |
| Number of reflections | 40987 | 314 | 1893 |
| <I/σ(I)> | 17.4 | 34.8 | 4 |
| Completeness [%] | 99.7 | 98.2 | 94.7 |
| Redundancy | 1.9 | 1.5 | 1.9 |
| CC(1/2) | 0.999 | 0.999 | 0.933 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 290 | 1.2M ammonium sulfate, 0.1M Tris-HCl, pH 8.0 |
