X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4H42 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.62982.2 M ammonium sulfate, 5% PEG 400, 50 mM sodium citrate (pH 4.6)
Crystal Properties
Matthews coefficientSolvent content
2.1743.37

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.025α = 90
b = 121.025β = 90
c = 42.774γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray280CCDADSC QUANTUM 315r2013-07-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.979SSRFBL17U

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
11.534.9499.82272

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 REPLACEMENTTHROUGHOUT4H421.534.9435505186999.810.17570.173940.20865RANDOM18.238
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]
-0.09-0.05-0.090.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.697
r_dihedral_angle_4_deg22.298
r_dihedral_angle_3_deg14.518
r_dihedral_angle_1_deg7.657
r_long_range_B_refined5.984
r_long_range_B_other5.983
r_scangle_other4.459
r_scbond_it3.093
r_scbond_other3.092
r_mcangle_it2.551
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.697
r_dihedral_angle_4_deg22.298
r_dihedral_angle_3_deg14.518
r_dihedral_angle_1_deg7.657
r_long_range_B_refined5.984
r_long_range_B_other5.983
r_scangle_other4.459
r_scbond_it3.093
r_scbond_other3.092
r_mcangle_it2.551
r_mcangle_other2.55
r_angle_refined_deg2.219
r_mcbond_it1.8
r_mcbond_other1.797
r_angle_other_deg0.98
r_chiral_restr0.131
r_bond_refined_d0.023
r_gen_planes_refined0.013
r_bond_other_d0.002
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 Atoms1945
Nucleic Acid Atoms
Solvent Atoms121
Heterogen Atoms42

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPmodel building