4ZQA

Crystal Structure of the Sds3 Dimerization Domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.428715% ethanol (v/v), 200 mM MgCl2, and 100 mM imidazole
Crystal Properties
Matthews coefficientSolvent content
2.8156.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.46α = 90
b = 49.39β = 90
c = 106.51γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2014-06-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.97856, 0.97872APS21-ID-G

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
11.6535.594.20.04511.33.913534
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)
11.651.6896.50.2462.83.8667

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 DIFFRACTIONSIRASTHROUGHOUT1.65331280368593.070.162570.159980.20896RANDOM37.075
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]
1.222.57-3.79
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free39.751
r_dihedral_angle_2_deg35.661
r_dihedral_angle_4_deg15.809
r_sphericity_bonded15.064
r_dihedral_angle_3_deg13.954
r_long_range_B_refined5.981
r_scangle_other5.713
r_long_range_B_other5.418
r_scbond_it4.801
r_scbond_other4.797
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free39.751
r_dihedral_angle_2_deg35.661
r_dihedral_angle_4_deg15.809
r_sphericity_bonded15.064
r_dihedral_angle_3_deg13.954
r_long_range_B_refined5.981
r_scangle_other5.713
r_long_range_B_other5.418
r_scbond_it4.801
r_scbond_other4.797
r_dihedral_angle_1_deg4.509
r_mcangle_other3.211
r_mcangle_it3.199
r_rigid_bond_restr2.956
r_mcbond_it2.422
r_mcbond_other2.28
r_angle_refined_deg1.307
r_angle_other_deg0.781
r_chiral_restr0.063
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms726
Nucleic Acid Atoms
Solvent Atoms120
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
Aimlessdata scaling
MOSFLMdata reduction
SHARPphasing