X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
in silico modelAlphaFoldAlphaFold structure prediction

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29120% v/v PEG500*MME;10% w/v PEG 20000,0.09 M Halogens, and 0.1 M Tris(base); BICINE pH 8.5
Crystal Properties
Matthews coefficientSolvent content
1.9637.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.65α = 90
b = 50.041β = 90
c = 54.092γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2022-01-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL18U10.97910SSRFBL18U1

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
11.15099.90.0950.99545.4512.444514
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)
11.11.1299.60.3070.9749.9212.3

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 REPLACEMENTTHROUGHOUTAlphaFold structure prediction1.13242104234899.730.12560.12450.1446RANDOM11.54
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]
-0.120.39-0.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.235
r_rigid_bond_restr16.162
r_dihedral_angle_4_deg14.912
r_dihedral_angle_3_deg11.994
r_dihedral_angle_1_deg5.76
r_angle_refined_deg1.867
r_angle_other_deg1.609
r_chiral_restr0.124
r_bond_refined_d0.019
r_gen_planes_refined0.013
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.235
r_rigid_bond_restr16.162
r_dihedral_angle_4_deg14.912
r_dihedral_angle_3_deg11.994
r_dihedral_angle_1_deg5.76
r_angle_refined_deg1.867
r_angle_other_deg1.609
r_chiral_restr0.124
r_bond_refined_d0.019
r_gen_planes_refined0.013
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms953
Nucleic Acid Atoms
Solvent Atoms189
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing