X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3GG3pdb id 3GG3

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP277.1521-35% PEG 3350, 0.1 M Bis-Tris pH 5.5-7.0 or 21-40% medium-molecular-weight PEG smears (MMW PEG smears) buffered either with 0.1 M Bis-Tris pH 6.0-7.5 or 0.1 M Tris pH 7.5-8.8
Crystal Properties
Matthews coefficientSolvent content
3.3963.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.149α = 90
b = 100.149β = 90
c = 99.538γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker Platinum 1352011-09-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.54226

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
12.1232.6999.80.05219.56.32111437.4
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)
12.122.2399.30.3832.13.6

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 id 3GG32.1228.9120027108399.810.207440.205130.2511RANDOM45.8
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.455
r_dihedral_angle_4_deg18.636
r_dihedral_angle_3_deg13.815
r_long_range_B_refined7.127
r_long_range_B_other7.125
r_dihedral_angle_1_deg5.451
r_scangle_other2.768
r_mcangle_it2.237
r_mcangle_other2.236
r_scbond_it1.734
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.455
r_dihedral_angle_4_deg18.636
r_dihedral_angle_3_deg13.815
r_long_range_B_refined7.127
r_long_range_B_other7.125
r_dihedral_angle_1_deg5.451
r_scangle_other2.768
r_mcangle_it2.237
r_mcangle_other2.236
r_scbond_it1.734
r_scbond_other1.733
r_angle_refined_deg1.507
r_mcbond_it1.389
r_mcbond_other1.389
r_angle_other_deg1.312
r_chiral_restr0.096
r_bond_refined_d0.015
r_gen_planes_refined0.009
r_bond_other_d0.007
r_gen_planes_other0.007
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 Atoms1810
Nucleic Acid Atoms
Solvent Atoms228
Heterogen Atoms57

Software

Software
Software NamePurpose
REFMACrefinement
PROTEUM PLUSdata reduction
SCALAdata scaling
PHASERphasing