6OP3
Selenium incorporated FeMo-cofactor of nitrogenase from Azotobacter vinelandii with low concentration of selenium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-04-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 80.872, 131.023, 106.957 |
Unit cell angles | 90.00, 110.62, 90.00 |
Refinement procedure
Resolution | 37.850 - 1.600 |
R-factor | 0.1281 |
Rwork | 0.127 |
R-free | 0.15220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u7q |
RMSD bond length | 0.015 |
RMSD bond angle | 1.920 |
Data scaling software | Aimless (0.6.2) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.850 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.057 | 0.202 |
Rmeas | 0.068 | 0.243 |
Rpim | 0.036 | 0.134 |
Total number of observations | 909396 | 43441 |
Number of reflections | 269898 | 13363 |
<I/σ(I)> | 14.4 | 5.3 |
Completeness [%] | 98.7 | 98.9 |
Redundancy | 3.4 | 3.3 |
CC(1/2) | 0.974 | 0.948 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 26% v/v PEG6000, 0.75 M sodium chloride, 12.5% v/v MPD, 0.1 M imidazole/malate buffer, pH 8.0, 5 mM Na2S2O4 |