X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4277225 mM ammonium sulfate, 50 mM sodium acetate pH 4.0, 7.5-10% PEG 4000
Crystal Properties
Matthews coefficientSolvent content
5.3176.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 181.868α = 90
b = 133.32β = 102.36
c = 159.919γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152015-03-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.9787APS24-ID-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
13.2561.3196.76.72.864340
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.253.3498.62.8

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 REPLACEMENTTHROUGHOUT4HFI3.253053760290396.320.23310.23150.2611RANDOM100.715
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]
4.09-14.245.42-2.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.892
r_dihedral_angle_3_deg19.029
r_dihedral_angle_4_deg18.676
r_mcangle_it11.411
r_dihedral_angle_1_deg7.886
r_mcbond_it7.255
r_mcbond_other7.25
r_angle_refined_deg1.801
r_angle_other_deg1.445
r_chiral_restr0.091
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.892
r_dihedral_angle_3_deg19.029
r_dihedral_angle_4_deg18.676
r_mcangle_it11.411
r_dihedral_angle_1_deg7.886
r_mcbond_it7.255
r_mcbond_other7.25
r_angle_refined_deg1.801
r_angle_other_deg1.445
r_chiral_restr0.091
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_bond_other_d0.006
r_gen_planes_other0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12625
Nucleic Acid Atoms
Solvent Atoms25
Heterogen Atoms202

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
iMOSFLMdata reduction
PHASERphasing