X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4S38 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52930.1 M BIS-TRIS PROPANE; 20% PEG3350; 0.2 M Na2SO4 , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.7354.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.02α = 90
b = 63.26β = 127.3
c = 86.53γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2014-07-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
11.83097.50.04414.93445094339622
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)
11.81.997.80.5472

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4S381.8154339541225217097.910.1440.141450.19152RANDOM33.964
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]
-0.87-0.061.2-0.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.6
r_sphericity_free28.839
r_dihedral_angle_4_deg17.201
r_sphericity_bonded14.591
r_dihedral_angle_3_deg14.012
r_scangle_other5.859
r_long_range_B_refined5.733
r_long_range_B_other5.631
r_dihedral_angle_1_deg5.354
r_scbond_it5.252
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.6
r_sphericity_free28.839
r_dihedral_angle_4_deg17.201
r_sphericity_bonded14.591
r_dihedral_angle_3_deg14.012
r_scangle_other5.859
r_long_range_B_refined5.733
r_long_range_B_other5.631
r_dihedral_angle_1_deg5.354
r_scbond_it5.252
r_scbond_other5.174
r_mcangle_it4.265
r_mcangle_other4.265
r_mcbond_it3.605
r_mcbond_other3.605
r_rigid_bond_restr3.428
r_angle_refined_deg1.652
r_angle_other_deg0.766
r_chiral_restr0.074
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3076
Nucleic Acid Atoms
Solvent Atoms233
Heterogen Atoms16

Software

Software
Software NamePurpose
XDSdata scaling
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing