7KBZ
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 | 2019-03-16 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 192.268, 57.560, 57.560 |
Unit cell angles | 90.00, 107.42, 90.00 |
Refinement procedure
Resolution | 41.950 - 1.900 |
R-factor | 0.1928 |
Rwork | 0.190 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qcb |
RMSD bond length | 0.012 |
RMSD bond angle | 2.705 |
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] | 45.860 | 45.860 | 1.940 |
High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
Rmerge | 0.145 | 0.054 | 0.823 |
Rmeas | 0.172 | 0.063 | 0.998 |
Rpim | 0.091 | 0.032 | 0.555 |
Total number of observations | 151866 | 1609 | 8831 |
Number of reflections | 45992 | 445 | 2913 |
<I/σ(I)> | 6.3 | 16.8 | 1.7 |
Completeness [%] | 97.1 | 97 | 96.3 |
Redundancy | 3.3 | 3.6 | 3 |
CC(1/2) | 0.990 | 0.992 | 0.467 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4 | 295 | 26 mg/mL 2.0 M ammonium sulfate, 0.1 M sodium acetate pH 4 |