X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5X16 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5291.150.2 M (NH4)2SO4, 0.1 M Mes pH 6.5, 20% W/v PEG 8000
Crystal Properties
Matthews coefficientSolvent content
4.472.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 161.795α = 90
b = 161.795β = 90
c = 161.795γ = 90
Symmetry
Space GroupP 41 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CMOSRDI CMOS_8M2019-01-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL19U11.0000SSRFBL19U1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
12.53114.411000.9952422.424693
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.532.620.836

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 REPLACEMENTTHROUGHOUT5X162.53114.4123434125199.970.20850.20640.2479RANDOM45.614
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.714
r_dihedral_angle_4_deg19.798
r_dihedral_angle_3_deg16.024
r_dihedral_angle_1_deg7.017
r_angle_refined_deg2.075
r_angle_other_deg1.124
r_chiral_restr0.111
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d0.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.714
r_dihedral_angle_4_deg19.798
r_dihedral_angle_3_deg16.024
r_dihedral_angle_1_deg7.017
r_angle_refined_deg2.075
r_angle_other_deg1.124
r_chiral_restr0.111
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2337
Nucleic Acid Atoms
Solvent Atoms234
Heterogen Atoms131

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
Cootmodel building
SCALEPACKdata scaling
PHASERphasing