4WN9

Structure of the Nitrogenase MoFe Protein from Clostridium pasteurianum Pressurized with Xenon


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP297PEG 3350, lithium citrate, sodium dithionite
Crystal Properties
Matthews coefficientSolvent content
2.3347.19

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.309α = 73.47
b = 73.446β = 87.56
c = 108.658γ = 83.98
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-08-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL12-20.9537SSRLBL12-2

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
11.939.7596.7163.9137866

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 DIFFRACTIONTHROUGHOUT1.939.75131611691888.590.182150.179430.23427RANDOM30.811
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]
-0.20.35-0.382.880.48-2.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.028
r_dihedral_angle_4_deg18.768
r_dihedral_angle_3_deg14.124
r_long_range_B_refined6.797
r_long_range_B_other6.69
r_dihedral_angle_1_deg6.063
r_scangle_other4.835
r_mcangle_it4.426
r_mcangle_other4.426
r_scbond_it3.522
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.028
r_dihedral_angle_4_deg18.768
r_dihedral_angle_3_deg14.124
r_long_range_B_refined6.797
r_long_range_B_other6.69
r_dihedral_angle_1_deg6.063
r_scangle_other4.835
r_mcangle_it4.426
r_mcangle_other4.426
r_scbond_it3.522
r_scbond_other3.522
r_mcbond_it3.299
r_mcbond_other3.299
r_angle_refined_deg1.346
r_angle_other_deg0.647
r_chiral_restr0.074
r_bond_refined_d0.008
r_gen_planes_refined0.005
r_bond_other_d
r_gen_planes_other
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms15106
Nucleic Acid Atoms
Solvent Atoms1474
Heterogen Atoms118

Software

Software
Software NamePurpose
REFMACrefinement