X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4BFLPDB entry 4BFL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72982% PEG20000, 15% PEG5000 MME, 0.1 M potassium chloride, 0.1 M manganese acetate, 0.1 M HEPES
Crystal Properties
Matthews coefficientSolvent content
2.1542.77

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 161.789α = 90
b = 171.331β = 121.55
c = 122.484γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2014-03-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29A1.10NSLSX29A

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
11.55067.70.0714.634.2451438305824
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)
1.50.46

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 4BFL1.53502906381518671.790.084750.082280.13211RANDOM18.036
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]
0.660.21-0.59-0.19
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free47.426
r_dihedral_angle_2_deg35.664
r_dihedral_angle_4_deg14.576
r_dihedral_angle_3_deg12.809
r_sphericity_bonded12.211
r_long_range_B_refined6.079
r_long_range_B_other6.079
r_dihedral_angle_1_deg5.935
r_scangle_other2.971
r_scbond_it2.548
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free47.426
r_dihedral_angle_2_deg35.664
r_dihedral_angle_4_deg14.576
r_dihedral_angle_3_deg12.809
r_sphericity_bonded12.211
r_long_range_B_refined6.079
r_long_range_B_other6.079
r_dihedral_angle_1_deg5.935
r_scangle_other2.971
r_scbond_it2.548
r_scbond_other2.545
r_mcangle_it1.904
r_mcangle_other1.904
r_rigid_bond_restr1.691
r_mcbond_it1.527
r_mcbond_other1.527
r_angle_refined_deg1.502
r_angle_other_deg1.107
r_chiral_restr0.079
r_bond_refined_d0.009
r_gen_planes_refined0.007
r_bond_other_d0.004
r_gen_planes_other0.004
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms23559
Nucleic Acid Atoms
Solvent Atoms4669
Heterogen Atoms535

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data reduction
SCALEPACKdata scaling
MOLREPphasing