5RCC
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H02b
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 | 2019-03-30 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.827 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.172, 72.854, 52.521 |
| Unit cell angles | 90.00, 109.21, 90.00 |
Refinement procedure
| Resolution | 42.690 - 1.040 |
| R-factor | 0.1702 |
| Rwork | 0.170 |
| R-free | 0.17018 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.864 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC (5.8.0238) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.690 | 50.000 | 1.100 |
| High resolution limit [Å] | 1.040 | 3.110 | 1.040 |
| Rmerge | 0.059 | 0.026 | 2.813 |
| Rmeas | 0.064 | 0.028 | 3.050 |
| Total number of observations | 1014573 | ||
| Number of reflections | 142033 | 5833 | 21050 |
| <I/σ(I)> | 12.93 | 60.93 | 0.6 |
| Completeness [%] | 97.4 | 0.993 | 0.848 |
| Redundancy | 6.777 | 6.79 | 5.58 |
| CC(1/2) | 1.000 | 0.999 | 0.252 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000 |
