6VOB
Artificial Metalloproteins with Dinuclear Iron Centers
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-03-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 57.660, 57.660, 183.780 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.020 - 1.700 |
| R-factor | 0.1732 |
| Rwork | 0.172 |
| R-free | 0.19720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.712 |
| 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] | 55.020 | 55.020 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.171 | 0.075 | 1.932 |
| Rmeas | 0.175 | 0.077 | 1.973 |
| Rpim | 0.034 | 0.017 | 0.390 |
| Total number of observations | 447167 | 3318 | 21932 |
| Number of reflections | 17637 | 161 | 897 |
| <I/σ(I)> | 17 | 33.5 | 2.6 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 25.4 | 20.6 | 24.5 |
| CC(1/2) | 0.998 | 0.996 | 0.772 |
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 |
