6VP1
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 | 193.014, 57.684, 57.684 |
| Unit cell angles | 90.00, 107.39, 90.00 |
Refinement procedure
| Resolution | 31.070 - 1.450 |
| R-factor | 0.1768 |
| Rwork | 0.176 |
| R-free | 0.19740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.016 |
| RMSD bond angle | 3.022 |
| 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] | 37.290 | 37.290 | 1.470 |
| High resolution limit [Å] | 1.450 | 7.940 | 1.450 |
| Rmerge | 0.054 | 0.036 | 0.657 |
| Rmeas | 0.063 | 0.042 | 0.785 |
| Rpim | 0.032 | 0.021 | 0.421 |
| Total number of observations | 372372 | 2510 | 16867 |
| Number of reflections | 104561 | 681 | 5170 |
| <I/σ(I)> | 13 | 29.7 | 2.4 |
| Completeness [%] | 97.6 | 97.6 | 97.2 |
| Redundancy | 3.6 | 3.7 | 3.3 |
| CC(1/2) | 0.998 | 0.996 | 0.795 |
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 |
