4UNU

MCG - a dimer of lambda variable domains


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3MCGPDB ENTRY 3MCG

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
182M NACL, 2M (NH4)2SO4, pH 8
Crystal Properties
Matthews coefficientSolvent content
1.831

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.34α = 90
b = 34.12β = 104.94
c = 63.18γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2012-10-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-CAPS24-ID-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
10.9540880.072112895673
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
10.950.97340.71.93.2

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 REPLACEMENTTHROUGHOUTPDB ENTRY 3MCG0.9539.9489567471487.820.108460.107310.12996RANDOM9.976
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]
-0.05-0.020.030.02
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free69.667
r_dihedral_angle_2_deg35.792
r_sphericity_bonded16.854
r_dihedral_angle_3_deg11.049
r_dihedral_angle_4_deg10.17
r_rigid_bond_restr7.393
r_dihedral_angle_1_deg7.209
r_scbond_it2.673
r_angle_refined_deg2.291
r_mcangle_it1.441
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free69.667
r_dihedral_angle_2_deg35.792
r_sphericity_bonded16.854
r_dihedral_angle_3_deg11.049
r_dihedral_angle_4_deg10.17
r_rigid_bond_restr7.393
r_dihedral_angle_1_deg7.209
r_scbond_it2.673
r_angle_refined_deg2.291
r_mcangle_it1.441
r_mcbond_it1.173
r_mcbond_other1.173
r_angle_other_deg1.146
r_chiral_restr0.166
r_bond_refined_d0.026
r_gen_planes_refined0.012
r_gen_planes_other0.004
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1584
Nucleic Acid Atoms
Solvent Atoms373
Heterogen Atoms41

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing