X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 8CM5 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP829334% PEG 3350, 0.1M Tris-HCl pH 8.0, 1M LiCl
Crystal Properties
Matthews coefficientSolvent content
2.3547.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.467α = 73.868
b = 74.949β = 89.135
c = 122.806γ = 71.123
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2021-12-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.7749ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.416117.5792.30.9978.012346803
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.4161.540.658

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE1.416117.573468031718875.7520.150.14850.175718.1
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]
0.066-0.0580.01-0.059-0.016-0.039
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.203
r_dihedral_angle_4_deg19.681
r_dihedral_angle_3_deg13.006
r_dihedral_angle_1_deg6.927
r_lrange_it4.461
r_lrange_other4.461
r_scangle_it3.608
r_scangle_other3.608
r_scbond_it2.403
r_scbond_other2.403
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.203
r_dihedral_angle_4_deg19.681
r_dihedral_angle_3_deg13.006
r_dihedral_angle_1_deg6.927
r_lrange_it4.461
r_lrange_other4.461
r_scangle_it3.608
r_scangle_other3.608
r_scbond_it2.403
r_scbond_other2.403
r_mcangle_it1.977
r_mcangle_other1.977
r_angle_refined_deg1.696
r_angle_other_deg1.475
r_mcbond_it1.398
r_mcbond_other1.398
r_symmetry_nbd_refined0.219
r_nbd_refined0.213
r_symmetry_nbd_other0.182
r_nbtor_refined0.174
r_nbd_other0.167
r_symmetry_xyhbond_nbd_refined0.16
r_xyhbond_nbd_refined0.133
r_symmetry_xyhbond_nbd_other0.109
r_chiral_restr0.097
r_xyhbond_nbd_other0.093
r_symmetry_nbtor_other0.083
r_bond_refined_d0.011
r_gen_planes_refined0.011
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms18544
Nucleic Acid Atoms
Solvent Atoms1718
Heterogen Atoms438

Software

Software
Software NamePurpose
REFMACrefinement
autoPROCdata processing
STARANISOdata scaling
PHASERphasing
XDSdata reduction
Aimlessdata scaling
XSCALEdata scaling
pointlessdata scaling