X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5MNS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2944 M Sodium Formate (HCOONa)
Crystal Properties
Matthews coefficientSolvent content
3.160.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 247.469α = 90
b = 111.215β = 129.39
c = 159.203γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2015-05-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.97ESRFID23-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
12.237.7398.90.0560.9912.13.41168218
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.331.120.51

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT5MNS2.237.73159658847699.460.190260.187410.24313RANDOM60.964
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]
0.06-0.09-0.670.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.393
r_dihedral_angle_3_deg21.241
r_dihedral_angle_4_deg20.973
r_long_range_B_other7.972
r_long_range_B_refined7.971
r_dihedral_angle_1_deg7.933
r_scangle_other4.822
r_mcangle_it4.178
r_mcangle_other4.178
r_scbond_it3.203
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.393
r_dihedral_angle_3_deg21.241
r_dihedral_angle_4_deg20.973
r_long_range_B_other7.972
r_long_range_B_refined7.971
r_dihedral_angle_1_deg7.933
r_scangle_other4.822
r_mcangle_it4.178
r_mcangle_other4.178
r_scbond_it3.203
r_scbond_other3.202
r_mcbond_it2.684
r_mcbond_other2.684
r_angle_refined_deg2.163
r_angle_other_deg1.465
r_chiral_restr0.221
r_bond_refined_d0.012
r_gen_planes_refined0.009
r_gen_planes_other0.006
r_bond_other_d0.001
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms18491
Nucleic Acid Atoms
Solvent Atoms763
Heterogen Atoms782

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
MOLREPphasing