6A42

R1EN(5-223)-ubiquitin fusion


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.62832.0M sodium acetate, 10mM ammonium sulfate, 1% Jeffamine M600,
Crystal Properties
Matthews coefficientSolvent content
3.2962.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 141.206α = 90
b = 141.206β = 90
c = 37.905γ = 120
Symmetry
Space GroupP 3 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDRAYONIX MX300HE2015-06-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.900SPring-8BL44XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.740960.1310.1440.060.99411.411.245813
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7368.70.8660.9610.4080.762.410.1

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 REPLACEMENTTHROUGHOUT2ei91.736.2343652215695.830.192450.191050.22001RANDOM31.738
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]
0.190.10.19-0.62
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.153
r_dihedral_angle_4_deg17.041
r_dihedral_angle_3_deg16.981
r_long_range_B_refined8.021
r_long_range_B_other8.019
r_dihedral_angle_1_deg7.391
r_scangle_other6.079
r_mcangle_it4.142
r_mcangle_other4.142
r_scbond_it4.041
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.153
r_dihedral_angle_4_deg17.041
r_dihedral_angle_3_deg16.981
r_long_range_B_refined8.021
r_long_range_B_other8.019
r_dihedral_angle_1_deg7.391
r_scangle_other6.079
r_mcangle_it4.142
r_mcangle_other4.142
r_scbond_it4.041
r_scbond_other4.039
r_mcbond_it2.908
r_mcbond_other2.903
r_angle_refined_deg1.595
r_angle_other_deg1.022
r_chiral_restr0.093
r_bond_refined_d0.014
r_gen_planes_refined0.01
r_gen_planes_other0.002
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 Atoms2280
Nucleic Acid Atoms
Solvent Atoms178
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing