2X3D

Crystal Structure of SSo6206 from Sulfolobus solfataricus P2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.75CRYSTALLIZATION CONDITIONS ARE REPORTED IN MCEWAN ET AL.(2006)OVEREXPRESSION, PURIFICATION, CRYSTALLIZATION AND DATA COLLECTION OF SULFOLOBUS SOLFATARICUS SSO6206, A NOVEL HIGHLY CONSERVED PROTEIN. ACTA CRYSTALLOGRAPHICA SECTION F. F62, 228-230, PH 7.75
Crystal Properties
Matthews coefficientSolvent content
2.755

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 151.09α = 90
b = 82.98β = 109.7
c = 69.86γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDMIRRORS2008-02-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM14ESRFBM14

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
12.729.61000.0812.8521244
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)
12.72.771000.513.75

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 2RAQ2.729.632124411551000.227340.22620.24731RANDOM21.734
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]
-0.060.25-0.480.71
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.202
r_dihedral_angle_4_deg19.764
r_dihedral_angle_3_deg13.08
r_dihedral_angle_1_deg5.914
r_scangle_it1.675
r_angle_refined_deg1.124
r_scbond_it0.981
r_angle_other_deg0.805
r_mcangle_it0.454
r_mcbond_it0.228
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.202
r_dihedral_angle_4_deg19.764
r_dihedral_angle_3_deg13.08
r_dihedral_angle_1_deg5.914
r_scangle_it1.675
r_angle_refined_deg1.124
r_scbond_it0.981
r_angle_other_deg0.805
r_mcangle_it0.454
r_mcbond_it0.228
r_mcbond_other0.068
r_chiral_restr0.065
r_bond_refined_d0.009
r_gen_planes_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.002
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_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5462
Nucleic Acid Atoms
Solvent Atoms11
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing