7KNL
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 | 2020-10-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 57.644, 57.644, 171.909 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.670 - 1.350 |
| R-factor | 0.2173 |
| Rwork | 0.216 |
| R-free | 0.24150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.116 |
| 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] | 40.760 | 40.760 | 1.370 |
| High resolution limit [Å] | 1.350 | 7.390 | 1.350 |
| Rmerge | 0.032 | 0.024 | 0.977 |
| Rmeas | 0.033 | 0.025 | 1.016 |
| Rpim | 0.009 | 0.007 | 0.275 |
| Total number of observations | 445698 | 3006 | 21650 |
| Number of reflections | 32429 | 250 | 1593 |
| <I/σ(I)> | 38.3 | 94.5 | 2.8 |
| Completeness [%] | 100.0 | 99.4 | 99.9 |
| Redundancy | 13.7 | 12 | 13.6 |
| CC(1/2) | 1.000 | 1.000 | 0.879 |
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 pH 4 |
