X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1SMLPDB ENTRY 1SML

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.754.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 105.024α = 90
b = 105.024β = 90
c = 98.23γ = 120
Symmetry
Space GroupP 64 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42001-11-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.2SRSPX14.2

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
11.73093.60.05723.694.3533459
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)
11.71.7478.60.2462.65

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 1SML1.728.99298261559880.1730.1710.2RANDOM20.49
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]
-0.44-0.22-0.440.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.872
r_dihedral_angle_4_deg19.522
r_dihedral_angle_3_deg14.074
r_dihedral_angle_1_deg6.179
r_rigid_bond_restr3.905
r_sphericity_free3.875
r_scangle_it3.623
r_scbond_it3.577
r_sphericity_bonded3.38
r_mcangle_it1.319
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.872
r_dihedral_angle_4_deg19.522
r_dihedral_angle_3_deg14.074
r_dihedral_angle_1_deg6.179
r_rigid_bond_restr3.905
r_sphericity_free3.875
r_scangle_it3.623
r_scbond_it3.577
r_sphericity_bonded3.38
r_mcangle_it1.319
r_angle_refined_deg1.282
r_mcbond_it0.871
r_nbtor_refined0.303
r_nbd_refined0.203
r_symmetry_vdw_refined0.184
r_symmetry_hbond_refined0.139
r_xyhbond_nbd_refined0.121
r_chiral_restr0.082
r_metal_ion_refined0.03
r_bond_refined_d0.011
r_gen_planes_refined0.005
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2001
Nucleic Acid Atoms
Solvent Atoms330
Heterogen Atoms37

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing