X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1J06PDB ENTRY 1J06

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1728% PEG 750MME, 0.1 M HEPES PH7.0, pH 7.00
Crystal Properties
Matthews coefficientSolvent content
3.968

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.58α = 90
b = 111.49β = 90
c = 227.22γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2005-03-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I711MAX III711

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
12.620.7799.90.0818.96.663074
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)
12.62.741000.435.16.6

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 1J062.620.446165312461000.20.1990.24RANDOM41.17
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]
0.080.06-0.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.714
r_dihedral_angle_4_deg19.903
r_dihedral_angle_3_deg17.207
r_dihedral_angle_1_deg6.134
r_scangle_it2.783
r_scbond_it1.663
r_angle_refined_deg1.347
r_mcangle_it1.274
r_mcbond_it0.726
r_nbtor_refined0.312
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.714
r_dihedral_angle_4_deg19.903
r_dihedral_angle_3_deg17.207
r_dihedral_angle_1_deg6.134
r_scangle_it2.783
r_scbond_it1.663
r_angle_refined_deg1.347
r_mcangle_it1.274
r_mcbond_it0.726
r_nbtor_refined0.312
r_symmetry_hbond_refined0.305
r_nbd_refined0.209
r_xyhbond_nbd_refined0.144
r_symmetry_vdw_refined0.138
r_chiral_restr0.094
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms8344
Nucleic Acid Atoms
Solvent Atoms306
Heterogen Atoms62

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
CCP4phasing