X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2O5PPDB ENTRY 2O5P

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.8968.12

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 193.422α = 90
b = 129.932β = 130.77
c = 140.877γ = 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
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
12.810792.50.097.9259938
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)
12.82.9583.50.372.71.9

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2O5P2.897.1354992292389.10.2170.2150.265RANDOM31.54
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]
0.31.720.831.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.328
r_dihedral_angle_4_deg22.95
r_dihedral_angle_3_deg20.948
r_dihedral_angle_1_deg7.979
r_scangle_it3.279
r_scbond_it2.099
r_angle_refined_deg1.985
r_mcangle_it1.404
r_mcbond_it0.813
r_nbtor_refined0.323
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.328
r_dihedral_angle_4_deg22.95
r_dihedral_angle_3_deg20.948
r_dihedral_angle_1_deg7.979
r_scangle_it3.279
r_scbond_it2.099
r_angle_refined_deg1.985
r_mcangle_it1.404
r_mcbond_it0.813
r_nbtor_refined0.323
r_symmetry_hbond_refined0.289
r_symmetry_vdw_refined0.266
r_nbd_refined0.247
r_xyhbond_nbd_refined0.16
r_chiral_restr0.128
r_bond_refined_d0.019
r_gen_planes_refined0.007
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 Atoms12165
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms125

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling