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 |