6VP2
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 | C 1 2 1 |
| Unit cell lengths | 192.812, 57.640, 57.660 |
| Unit cell angles | 90.00, 107.40, 90.00 |
Refinement procedure
| Resolution | 55.060 - 1.800 |
| R-factor | 0.1681 |
| Rwork | 0.166 |
| R-free | 0.19850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.679 |
| Data reduction software | MOSFLM |
| 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] | 55.060 | 55.000 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.135 | 0.067 | 0.919 |
| Rmeas | 0.146 | 0.073 | 0.996 |
| Rpim | 0.056 | 0.028 | 0.380 |
| Total number of observations | 3309 | 20456 | |
| Number of reflections | 55911 | 485 | 3174 |
| <I/σ(I)> | 10.2 | 19.9 | 2.4 |
| Completeness [%] | 99.6 | 99.5 | 98 |
| Redundancy | 6.8 | 6.8 | 6.4 |
| CC(1/2) | 0.995 | 0.991 | 0.765 |
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 |
