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
2.754.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.37α = 90
b = 62.34β = 127.15
c = 86.37γ = 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 X10SA1.0SLSX10SA

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
11.73094.20.04313.22.5522174918822
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)
11.71.896.40.4712.6

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 REPLACEMENTTHROUGHOUT4S381.7104918846728246094.570.133880.131530.1786RANDOM29.988
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]
-0.540.01-0.040.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.007
r_sphericity_free32.345
r_dihedral_angle_4_deg17.105
r_sphericity_bonded14.642
r_dihedral_angle_3_deg13.699
r_scangle_other5.959
r_long_range_B_refined5.921
r_long_range_B_other5.732
r_dihedral_angle_1_deg5.416
r_scbond_other5.163
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.007
r_sphericity_free32.345
r_dihedral_angle_4_deg17.105
r_sphericity_bonded14.642
r_dihedral_angle_3_deg13.699
r_scangle_other5.959
r_long_range_B_refined5.921
r_long_range_B_other5.732
r_dihedral_angle_1_deg5.416
r_scbond_other5.163
r_scbond_it5.152
r_mcangle_it3.921
r_mcangle_other3.92
r_rigid_bond_restr3.658
r_mcbond_it3.21
r_mcbond_other3.2
r_angle_refined_deg1.691
r_angle_other_deg0.77
r_chiral_restr0.074
r_bond_refined_d0.008
r_gen_planes_refined0.005
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3072
Nucleic Acid Atoms
Solvent Atoms232
Heterogen Atoms20

Software

Software
Software NamePurpose
XDSdata scaling
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing