5ROR
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen F1a
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 | 67.800, 67.800, 102.210 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.940 - 1.220 |
R-factor | 0.1494 |
Rwork | 0.149 |
R-free | 0.16550 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.848 |
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] | 47.940 | 47.940 | 1.240 |
High resolution limit [Å] | 1.220 | 6.670 | 1.220 |
Total number of observations | 62164 | 517 | 508 |
Number of reflections | 62164 | 517 | 508 |
<I/σ(I)> | 25.1 | 37.8 | 2.9 |
Completeness [%] | 86.7 | 97.2 | 14.9 |
Redundancy | 1 | 1 | 1 |
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 |