4TKV

CO-bound 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
2.3146.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.172α = 90
b = 130.623β = 110.65
c = 106.996γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2014-03-06MSINGLE 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
11.538.7498.213.86.9326010
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.58981.76.8

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 DIFFRACTIONTHROUGHOUT1.538.743097781617298.10.138550.137720.1543RANDOM16.481
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]
0.840.12-0.3-0.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.928
r_dihedral_angle_4_deg20.462
r_sphericity_free17.445
r_dihedral_angle_3_deg12.731
r_dihedral_angle_1_deg6.102
r_sphericity_bonded4.929
r_rigid_bond_restr2.446
r_long_range_B_refined2.013
r_long_range_B_other1.868
r_scangle_other1.784
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.928
r_dihedral_angle_4_deg20.462
r_sphericity_free17.445
r_dihedral_angle_3_deg12.731
r_dihedral_angle_1_deg6.102
r_sphericity_bonded4.929
r_rigid_bond_restr2.446
r_long_range_B_refined2.013
r_long_range_B_other1.868
r_scangle_other1.784
r_angle_refined_deg1.717
r_scbond_it1.563
r_scbond_other1.563
r_angle_other_deg1.424
r_mcangle_it1.294
r_mcangle_other1.294
r_mcbond_it1.042
r_mcbond_other1.041
r_chiral_restr0.104
r_bond_refined_d0.01
r_gen_planes_refined0.008
r_bond_other_d0.002
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 Atoms15889
Nucleic Acid Atoms
Solvent Atoms1636
Heterogen Atoms148

Software

Software
Software NamePurpose
REFMACrefinement