X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7Z1C 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293Tris pH 8.5, PEG smear low Seeded from crystals grown in ammonium nitrate, PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.3748.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.038α = 90
b = 70.029β = 90
c = 109.005γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 XE 16M2022-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

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
11.96945.07999.90.20.2030.0380.99915.353.625155
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)
11.972.027.337.4581.3730.46155.5

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-VALUE1.96945.07925113126499.8610.1830.18060.223151.534
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]
1.966-1.465-0.501
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg16.409
r_dihedral_angle_3_deg15.112
r_lrange_it9.923
r_lrange_other9.921
r_dihedral_angle_2_deg9.156
r_dihedral_angle_1_deg7.695
r_scangle_it7.684
r_scangle_other7.682
r_mcangle_it5.823
r_mcangle_other5.822
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg16.409
r_dihedral_angle_3_deg15.112
r_lrange_it9.923
r_lrange_other9.921
r_dihedral_angle_2_deg9.156
r_dihedral_angle_1_deg7.695
r_scangle_it7.684
r_scangle_other7.682
r_mcangle_it5.823
r_mcangle_other5.822
r_scbond_it5.513
r_scbond_other5.511
r_mcbond_it4.283
r_mcbond_other4.282
r_angle_refined_deg2.182
r_angle_other_deg0.684
r_symmetry_xyhbond_nbd_refined0.463
r_symmetry_nbd_refined0.29
r_xyhbond_nbd_refined0.223
r_nbd_refined0.221
r_symmetry_nbd_other0.21
r_nbd_other0.204
r_nbtor_refined0.197
r_symmetry_xyhbond_nbd_other0.17
r_chiral_restr0.095
r_symmetry_nbtor_other0.095
r_bond_refined_d0.016
r_gen_planes_refined0.012
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2496
Nucleic Acid Atoms
Solvent Atoms100
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
xia2.multiplexdata reduction
Aimlessdata scaling
PHASERphasing
Cootmodel building
PARROTphasing