6VP3
Artificial Metalloproteins with Dinuclear Iron Centers
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 193.503, 57.861, 57.861 |
| Unit cell angles | 90.00, 107.40, 90.00 |
Refinement procedure
| Resolution | 42.190 - 1.650 |
| R-factor | 0.1783 |
| Rwork | 0.176 |
| R-free | 0.22060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.883 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.160 | 46.160 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.074 | 0.047 | 0.280 |
| Rmeas | 0.092 | 0.056 | 0.349 |
| Rpim | 0.054 | 0.031 | 0.205 |
| Total number of observations | 114073 | 1065 | 4798 |
| Number of reflections | 47899 | 338 | 2078 |
| <I/σ(I)> | 7.7 | 14.4 | 2.3 |
| Completeness [%] | 65.2 | 69.8 | 57.7 |
| Redundancy | 2.4 | 3.2 | 2.3 |
| CC(1/2) | 0.989 | 0.992 | 0.905 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 298 | 2.0 M ammonium sulfate, 0.1 M sodium acetate |
