X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3HZA 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2931.5 M ammonium sulfate, 0.1M Tris/HCl, 12% glycerol
Crystal Properties
Matthews coefficientSolvent content
2.1542.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.78α = 90
b = 54.78β = 90
c = 84.079γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2014-02-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.8729ESRFID23-2

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
11.326.0599.10.02821.233.334842
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.31.34499.271.953.3

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT3HZA1.326.0433008181399.10.124410.122670.15679RANDOM21.974
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]
0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.469
r_sphericity_free27.47
r_dihedral_angle_4_deg18.487
r_sphericity_bonded16.086
r_dihedral_angle_3_deg10.289
r_mcangle_other7.404
r_mcangle_it7.339
r_long_range_B_other7.146
r_long_range_B_refined7.14
r_dihedral_angle_1_deg6.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.469
r_sphericity_free27.47
r_dihedral_angle_4_deg18.487
r_sphericity_bonded16.086
r_dihedral_angle_3_deg10.289
r_mcangle_other7.404
r_mcangle_it7.339
r_long_range_B_other7.146
r_long_range_B_refined7.14
r_dihedral_angle_1_deg6.72
r_mcbond_other5.712
r_mcbond_it5.658
r_scangle_other5.17
r_rigid_bond_restr5.038
r_scbond_it4.511
r_scbond_other4.495
r_angle_refined_deg1.899
r_angle_other_deg1.249
r_chiral_restr0.12
r_bond_refined_d0.019
r_gen_planes_refined0.009
r_gen_planes_other0.005
r_bond_other_d0.001
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1050
Nucleic Acid Atoms
Solvent Atoms127
Heterogen Atoms39

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
Cootmodel building
MOLREPphasing