7QHR
Unexpected imidazole coordination to dirhodium tetraacetate complex in a protein environment: insights from X-ray crystallography and quantum chemistry
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.500, 32.530, 72.200 |
| Unit cell angles | 90.00, 90.30, 90.00 |
Refinement procedure
| Resolution | 50.300 - 1.400 |
| Rwork | 0.190 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jvt |
| RMSD bond length | 0.014 |
| RMSD bond angle | 3.948 |
| Data reduction software | AutoProcess |
| Data scaling software | AutoProcess |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.300 | 1.430 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmeas | 0.058 | 1.079 |
| Number of reflections | 43550 | 2863 |
| <I/σ(I)> | 15.4 | 2.2 |
| Completeness [%] | 94.3 | 87.91 |
| Redundancy | 6.4 | |
| CC(1/2) | 1.000 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 298 | 22% PEG 4000 10 mM sodium citrate pH 5.1 |
