X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
othernot deposited

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52910.2 M magnesium chloride hexahydrate 0.1 M HEPES pH 7.5 25 % w/v PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.2846.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 30.937α = 114.16
b = 32.068β = 91.88
c = 43.087γ = 109.86
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2018-12-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)0.97626PETRA III, EMBL c/o DESYP13 (MX1)

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.15087.30.0270.9924.53.54939015.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.11.1780.10.140.987.343.5

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 REPLACEMENTTHROUGHOUTnot deposited1.129.024838999887.470.12990.12930.1607RANDOM14.162
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]
-0.320.69-0.630.37-0.820.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.246
r_dihedral_angle_4_deg18.512
r_dihedral_angle_3_deg11.278
r_rigid_bond_restr10.584
r_dihedral_angle_1_deg5.807
r_angle_refined_deg2.762
r_angle_other_deg1.643
r_chiral_restr0.152
r_bond_refined_d0.024
r_gen_planes_refined0.012
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.246
r_dihedral_angle_4_deg18.512
r_dihedral_angle_3_deg11.278
r_rigid_bond_restr10.584
r_dihedral_angle_1_deg5.807
r_angle_refined_deg2.762
r_angle_other_deg1.643
r_chiral_restr0.152
r_bond_refined_d0.024
r_gen_planes_refined0.012
r_gen_planes_other0.006
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1110
Nucleic Acid Atoms
Solvent Atoms310
Heterogen Atoms19

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction