4TKU

Reactivated Nitrogenase MoFe-protein from A. vinelandii


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP294PEG4000, NaCl, imidazole/malate, glycerol, sodium dithionite
Crystal Properties
Matthews coefficientSolvent content
2.3146.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.941α = 90
b = 130.785β = 110.58
c = 107.005γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2014-04-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL12-20.99987SSRLBL12-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.4339.7696.79.67370074
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.431.5195.327

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT1.4338.6473516121844896.640.132130.131630.14153RANDOM12.785
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.270.05-0.23-0.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.315
r_sphericity_free20.939
r_dihedral_angle_4_deg20.106
r_dihedral_angle_3_deg12.261
r_dihedral_angle_1_deg6.126
r_sphericity_bonded5.482
r_long_range_B_refined1.909
r_long_range_B_other1.716
r_scangle_other1.701
r_angle_refined_deg1.687
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.315
r_sphericity_free20.939
r_dihedral_angle_4_deg20.106
r_dihedral_angle_3_deg12.261
r_dihedral_angle_1_deg6.126
r_sphericity_bonded5.482
r_long_range_B_refined1.909
r_long_range_B_other1.716
r_scangle_other1.701
r_angle_refined_deg1.687
r_rigid_bond_restr1.566
r_scbond_it1.458
r_scbond_other1.458
r_angle_other_deg1.427
r_mcangle_it1.086
r_mcangle_other1.085
r_mcbond_it0.853
r_mcbond_other0.853
r_chiral_restr0.102
r_bond_refined_d0.01
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms15882
Nucleic Acid Atoms
Solvent Atoms1532
Heterogen Atoms138

Software

Software
Software NamePurpose
REFMACrefinement