X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3K35 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529385 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Crystal Properties
Matthews coefficientSolvent content
2.3848.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.51α = 90
b = 136.534β = 117.71
c = 89.873γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2019-11-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.20.9184BESSY14.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim 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
12.146.3999.40.130.99915.71411095851.46
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.2397.62.40.4991.114.3

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 REPLACEMENTTHROUGHOUT3K352.146.39108840210199.60.20490.20440.2298RANDOM53.293
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]
-2.55-0.481.690.88
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.398
r_dihedral_angle_4_deg18.55
r_dihedral_angle_3_deg13.657
r_dihedral_angle_1_deg6.185
r_angle_refined_deg1.484
r_angle_other_deg1.322
r_chiral_restr0.069
r_gen_planes_other0.009
r_bond_refined_d0.008
r_gen_planes_refined0.006
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.398
r_dihedral_angle_4_deg18.55
r_dihedral_angle_3_deg13.657
r_dihedral_angle_1_deg6.185
r_angle_refined_deg1.484
r_angle_other_deg1.322
r_chiral_restr0.069
r_gen_planes_other0.009
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12939
Nucleic Acid Atoms
Solvent Atoms169
Heterogen Atoms539

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing
PDB_EXTRACTdata extraction