7KBY
Artificial Metalloproteins with Dinuclear Iron Centers
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 57.560, 57.560, 183.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.950 - 1.700 |
| R-factor | 0.1936 |
| Rwork | 0.192 |
| R-free | 0.22410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.685 |
| Data reduction software | iMOSFLM |
| 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] | 45.860 | 45.860 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.210 | 0.063 | 1.840 |
| Rmeas | 0.220 | 0.067 | 1.922 |
| Rpim | 0.063 | 0.020 | 0.549 |
| Total number of observations | 205175 | 1700 | 10529 |
| Number of reflections | 17537 | 158 | 899 |
| <I/σ(I)> | 9.1 | 26.9 | 1.8 |
| Completeness [%] | 100.0 | 99.1 | 100 |
| Redundancy | 11.7 | 10.8 | 11.7 |
| CC(1/2) | 0.997 | 0.994 | 0.380 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 295 | 26 mg/mL 2.0 M ammonium sulfate, 0.1 M sodium acetate pH 4 |
