6N4K
Dithionite-reduced nucleotide-free form of the nitrogenase Fe-protein from A. vinelandii
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 | 2017-07-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 103.620, 45.199, 108.772 |
Unit cell angles | 90.00, 96.58, 90.00 |
Refinement procedure
Resolution | 39.290 - 1.756 |
R-factor | 0.1729 |
Rwork | 0.171 |
R-free | 0.21300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1g5p |
RMSD bond length | 0.008 |
RMSD bond angle | 1.703 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 108.055 | 39.257 | 1.850 |
High resolution limit [Å] | 1.756 | 5.550 | 1.756 |
Rmerge | 0.040 | 0.208 | |
Rmeas | 0.049 | 0.043 | 0.228 |
Rpim | 0.019 | 0.017 | 0.092 |
Total number of observations | 323888 | 11103 | 33873 |
Number of reflections | 48484 | 1656 | 5912 |
<I/σ(I)> | 22 | 42.7 | 5.9 |
Completeness [%] | 96.5 | 98.5 | 81.8 |
Redundancy | 6.7 | 6.7 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | of 40% PEG 1000, 0.2 M NaCl, 0.1 M MES/OH pH 6.5, 10% 2,2,2-trifluoroethanol, 5 mM dithionite |