5HOK

MamB-CTD mutant - D247A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8293.1520% PEG 3,350, 0.1 M Tris pH 8, 0.2 M MgCl2
Crystal Properties
Matthews coefficientSolvent content
2.3347.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.239α = 90
b = 96.338β = 90
c = 96.724γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2015-07-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)1.27PETRA III, EMBL c/o DESYP13 (MX1)

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
11.768.2699.70.09916.912.837264
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.73

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 REPLACEMENTTHROUGHOUT5HO51.768.2637264191199.710.200360.198340.24127RANDOM28.812
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]
-1.02-0.151.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.404
r_dihedral_angle_4_deg23.892
r_dihedral_angle_3_deg13.365
r_long_range_B_other10.201
r_long_range_B_refined10.117
r_scangle_other7.328
r_dihedral_angle_1_deg5.942
r_scbond_it5.004
r_scbond_other5.002
r_mcangle_it3.621
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.404
r_dihedral_angle_4_deg23.892
r_dihedral_angle_3_deg13.365
r_long_range_B_other10.201
r_long_range_B_refined10.117
r_scangle_other7.328
r_dihedral_angle_1_deg5.942
r_scbond_it5.004
r_scbond_other5.002
r_mcangle_it3.621
r_mcangle_other3.62
r_mcbond_it2.609
r_mcbond_other2.584
r_angle_other_deg1.903
r_angle_refined_deg1.648
r_chiral_restr0.104
r_bond_refined_d0.013
r_bond_other_d0.01
r_gen_planes_refined0.01
r_gen_planes_other0.007
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 Atoms2619
Nucleic Acid Atoms
Solvent Atoms302
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing