5RBV
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D04a
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 | 45.231, 72.966, 52.337 |
| Unit cell angles | 90.00, 109.17, 90.00 |
Refinement procedure
| Resolution | 49.480 - 0.980 |
| R-factor | 0.1669 |
| Rwork | 0.166 |
| R-free | 0.16688 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.902 |
| 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] | 49.480 | 50.000 | 1.120 |
| High resolution limit [Å] | 0.980 | 3.160 | 1.050 |
| Rmerge | 0.144 | 0.082 | 1.730 |
| Rmeas | 0.158 | 0.090 | 1.889 |
| Total number of observations | 907032 | ||
| Number of reflections | 171880 | 5554 | 19098 |
| <I/σ(I)> | 6.69 | 19.73 | 0.87 |
| Completeness [%] | 96.6 | 0.99 | 0.806 |
| Redundancy | 6.384 | 5.48 | 4.96 |
| CC(1/2) | 0.994 | 0.991 | 0.278 |
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 |
