7JRH
X-ray crystal structure of a cyclic peptide containing medin(19-25) and medin(31-37)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-07-30 |
| Detector | APEX II CCD |
| Wavelength(s) | 1.54178 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 42.486, 42.486, 42.486 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.040 - 1.320 |
| R-factor | 0.1808 |
| Rwork | 0.177 |
| R-free | 0.21030 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.512 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | AutoSol |
| Refinement software | PHENIX (dev_3908) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.090 | 1.368 |
| High resolution limit [Å] | 1.320 | 1.321 |
| Rmerge | 0.046 | 0.315 |
| Rmeas | 0.046 | 0.342 |
| Rpim | 0.008 | 0.128 |
| Number of reflections | 51865 | 2021 |
| <I/σ(I)> | 30.81 | 3.32 |
| Completeness [%] | 99.7 | 97.83 |
| Redundancy | 16.6 | 6.4 |
| CC(1/2) | 1.000 | 0.925 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M NaOAc, 0.02M CaCl2, 30% MPD |
