X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 6HW1 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE72930,1M KNa-phosphate, agarose 0,2% (w/v)
Crystal Properties
Matthews coefficientSolvent content
1.936

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 141.187α = 90
b = 141.187β = 90
c = 80.234γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-03-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALBA BEAMLINE XALOC0.979ALBAXALOC

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
12122.2799.80.1620.1760.0660.9918.26.961405
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.051000.9681.0420.3780.667.3

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 REPLACEMENTTHROUGHOUT6hw12122.2758328303899.670.21470.21290.2504RANDOM33.718
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]
0.840.420.84-2.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.39
r_dihedral_angle_4_deg17.957
r_dihedral_angle_3_deg15.957
r_dihedral_angle_1_deg7.017
r_angle_refined_deg1.539
r_angle_other_deg1.334
r_chiral_restr0.073
r_bond_refined_d0.009
r_gen_planes_refined0.008
r_gen_planes_other0.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.39
r_dihedral_angle_4_deg17.957
r_dihedral_angle_3_deg15.957
r_dihedral_angle_1_deg7.017
r_angle_refined_deg1.539
r_angle_other_deg1.334
r_chiral_restr0.073
r_bond_refined_d0.009
r_gen_planes_refined0.008
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4142
Nucleic Acid Atoms
Solvent Atoms416
Heterogen Atoms58

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
MOLREPphasing