5ROP
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A12a at Room Temperature
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 273 |
| Detector technology | PIXEL |
| Collection date | 2019-11-20 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 68.580, 68.580, 108.050 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.900 - 1.640 |
| R-factor | 0.2 |
| Rwork | 0.198 |
| R-free | 0.23380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.935 |
| Data reduction software | DIALS (3.1.2) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.19.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 57.900 | 57.900 | 1.670 |
| High resolution limit [Å] | 1.640 | 8.980 | 1.640 |
| Rmerge | 0.114 | 0.052 | 0.932 |
| Rmeas | 0.161 | 0.073 | 1.318 |
| Rpim | 0.114 | 0.052 | 0.932 |
| Total number of observations | 60283 | 361 | 3028 |
| Number of reflections | 32257 | 245 | 1588 |
| <I/σ(I)> | 3.5 | 11.5 | 0.5 |
| Completeness [%] | 99.8 | 98.1 | 100 |
| Redundancy | 1.9 | 1.5 | 1.9 |
| CC(1/2) | 0.986 | 0.990 | 0.272 |
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 |
