- PDB-8q5w: MgADP-bound Fe protein of the molybdenum nitrogenase from Methano... -
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ID or keywords:
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Basic information
Entry
Database: PDB / ID: 8q5w
Title
MgADP-bound Fe protein of the molybdenum nitrogenase from Methanocaldococcus infernus
Components
Nitrogenase iron protein
Keywords
ELECTRON TRANSPORT / nitrogenase / electron donor / ATPase / [4Fe-4S]-cluster / electron transfer / conformational changes / methanogenic archaea / hyperthermophile / oxidoreductase / O2-sensitivity / N2-fixation
Function / homology
Function and homology information
nitrogenase / carbonyl sulfide nitrogenase activity / nitrogenase activity / nitrogen fixation / 4 iron, 4 sulfur cluster binding / ATP binding / metal ion binding Similarity search - Function
Nitrogenase iron protein NifH / NifH/frxC family / NifH/chlL conserved site / 4Fe-4S iron sulfur cluster binding proteins, NifH/frxC family / NifH/frxC family signature 2. / NifH/frxC family signature 1. / NIFH_FRXC family profile. / P-loop containing nucleoside triphosphate hydrolase Similarity search - Domain/homology
ADENOSINE-5'-DIPHOSPHATE / NITRATE ION / IRON/SULFUR CLUSTER / Nitrogenase iron protein Similarity search - Component
A: Nitrogenase iron protein B: Nitrogenase iron protein C: Nitrogenase iron protein D: Nitrogenase iron protein E: Nitrogenase iron protein F: Nitrogenase iron protein G: Nitrogenase iron protein H: Nitrogenase iron protein I: Nitrogenase iron protein J: Nitrogenase iron protein K: Nitrogenase iron protein L: Nitrogenase iron protein hetero molecules
Mass: 18.015 Da / Num. of mol.: 41 / Source method: isolated from a natural source / Formula: H2O
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Details
Has ligand of interest
Y
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.27 Å3/Da / Density % sol: 62.4 % / Description: Brown pyramid
Crystal grow
Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: The purified protein was crystallised at a final concentration of 18.3 mg/ml with 2 mM ADP and 2 mM MgCl2 by spotting 0.7 ul of crystallisation solution with 0.7 ul of protein sample. ...Details: The purified protein was crystallised at a final concentration of 18.3 mg/ml with 2 mM ADP and 2 mM MgCl2 by spotting 0.7 ul of crystallisation solution with 0.7 ul of protein sample. Crystallisation was done anaerobically in a Coy tent containing N2/H2 (97:3%) atmosphere. The screening was done at 20 degrees Celsius on 96-Well MRC 2-drop polystyrene (SWISSCI) plates containing 90 ul of crystallisation solution. The crystallisation solution in which crystals were obtained contained 20 % w/v polyethylene glycol 3350, 100 mM Bis-Tris propane pH 8.5 and 200 mM sodium nitrate. Sealed plates were stored inside the same anaerobic chamber where the crystallisation was performed. The crystals in complex with MgADP were soaked in the crystallisation solution supplemented with 20% ethylene glycol prior to freezing in liquid nitrogen.
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.49→49.26 Å / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 33.07 / Stereochemistry target values: ML Details: Translation-libration screw was used during refinement. The model was refined with riding hydrogens that were omitted in the final deposited model.
Rfactor
Num. reflection
% reflection
Rfree
0.242
4417
4.85 %
Rwork
0.221
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obs
0.222
91144
54.4 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL