X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.261.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 139.377α = 90
b = 105.652β = 109.26
c = 102.963γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.2BESSY14.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.5965.7982.60.0610.182.17362994.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.592.6987.10.214.12.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.5965.793521010891000.2740.2730.299RANDOM50.43
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]
-1.980.590.861.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.462
r_dihedral_angle_4_deg22.65
r_dihedral_angle_3_deg17.735
r_dihedral_angle_1_deg8.447
r_scangle_it2.285
r_angle_refined_deg1.576
r_scbond_it1.478
r_mcangle_it1.271
r_mcbond_it0.812
r_symmetry_hbond_refined0.321
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.462
r_dihedral_angle_4_deg22.65
r_dihedral_angle_3_deg17.735
r_dihedral_angle_1_deg8.447
r_scangle_it2.285
r_angle_refined_deg1.576
r_scbond_it1.478
r_mcangle_it1.271
r_mcbond_it0.812
r_symmetry_hbond_refined0.321
r_nbtor_refined0.314
r_symmetry_vdw_refined0.282
r_nbd_refined0.236
r_xyhbond_nbd_refined0.156
r_chiral_restr0.112
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7912
Nucleic Acid Atoms
Solvent Atoms30
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing