X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4Z18 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIQUID DIFFUSION2950.2 M Ammonium Acetate, 20% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.1642.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.24α = 90
b = 91.51β = 90
c = 141.83γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2015-05-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.9791SSRFBL17U

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)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
12.770.9299.910.86.713282

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 REPLACEMENTTHROUGHOUT4z182.770.921257568399.860.229980.227450.27558RANDOM51.349
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]
1.21-3.21.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.148
r_dihedral_angle_4_deg14.522
r_dihedral_angle_3_deg14.329
r_dihedral_angle_1_deg6.401
r_long_range_B_refined2.808
r_long_range_B_other2.808
r_mcangle_it1.558
r_mcangle_other1.558
r_angle_refined_deg1.188
r_scangle_other1.124
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.148
r_dihedral_angle_4_deg14.522
r_dihedral_angle_3_deg14.329
r_dihedral_angle_1_deg6.401
r_long_range_B_refined2.808
r_long_range_B_other2.808
r_mcangle_it1.558
r_mcangle_other1.558
r_angle_refined_deg1.188
r_scangle_other1.124
r_mcbond_it0.849
r_mcbond_other0.849
r_angle_other_deg0.831
r_scbond_it0.594
r_scbond_other0.594
r_chiral_restr0.071
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3365
Nucleic Acid Atoms
Solvent Atoms7
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing