8OGO
PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A12
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-07 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.918400 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 119.000, 38.950, 68.190 |
| Unit cell angles | 90.00, 95.61, 90.00 |
Refinement procedure
| Resolution | 33.930 - 1.210 |
| R-factor | 0.2047 |
| Rwork | 0.204 |
| R-free | 0.23870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.449 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 5.500 | 1.260 |
| High resolution limit [Å] | 1.210 | 3.890 | 1.230 |
| Rmerge | 0.070 | 0.024 | 3.079 |
| Rmeas | 0.087 | 0.030 | 3.809 |
| Number of reflections | 164079 | 3405 | 11935 |
| <I/σ(I)> | 6.99 | ||
| Completeness [%] | 92.7 | ||
| Redundancy | 2.7 | ||
| CC(1/2) | 0.999 | 0.998 | 0.226 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M HEPES pH 7.5 0.1 M Magnesium chloride 30 % (v/v) PEG 400 20 % (v/v) DMSO |
