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 |