5SZG

Structure of the bMERB domain of Mical-3


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.1 M Tris pH 7.0 50 % PEG 200
Crystal Properties
Matthews coefficientSolvent content
2.6353.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.858α = 90
b = 78.848β = 90
c = 95.557γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2009-12-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.978956SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.747.899.10.1380.14416.813.320544
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)
12.72.898.51.150.873.613.6

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 DIFFRACTIONSADTHROUGHOUT2.747.781055355698.830.252450.25090.28208RANDOM69.674
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]
1.31.93-3.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.5
r_dihedral_angle_4_deg20.038
r_dihedral_angle_3_deg16.865
r_long_range_B_refined14.491
r_long_range_B_other14.489
r_scangle_other12.865
r_scbond_it8.567
r_scbond_other8.564
r_mcangle_it8.543
r_mcangle_other8.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.5
r_dihedral_angle_4_deg20.038
r_dihedral_angle_3_deg16.865
r_long_range_B_refined14.491
r_long_range_B_other14.489
r_scangle_other12.865
r_scbond_it8.567
r_scbond_other8.564
r_mcangle_it8.543
r_mcangle_other8.54
r_mcbond_it6.3
r_mcbond_other6.3
r_dihedral_angle_1_deg5.701
r_angle_refined_deg1.809
r_angle_other_deg1.543
r_chiral_restr0.099
r_bond_refined_d0.016
r_gen_planes_refined0.007
r_bond_other_d0.006
r_gen_planes_other0.005
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 Atoms2089
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms14

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing