X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3B6IPDB entry 3B6I

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.829315-35 % PEG 1500, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
4.6273.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.2α = 90
b = 94.2β = 90
c = 173.644γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm platemirrors2007-05-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-0071.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.055096.90.125.94.1496934815222
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.052.1593.70.51.93.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)Number Reflections (All)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 3B6I2.0549.32224969345683244196.70.169910.168330.19936RANDOM34.223
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]
0.640.64-1.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.589
r_dihedral_angle_4_deg21.001
r_dihedral_angle_3_deg15.014
r_dihedral_angle_1_deg5.894
r_scangle_it3.968
r_scbond_it2.486
r_angle_refined_deg2.046
r_mcangle_it1.45
r_mcbond_it0.96
r_nbtor_refined0.303
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.589
r_dihedral_angle_4_deg21.001
r_dihedral_angle_3_deg15.014
r_dihedral_angle_1_deg5.894
r_scangle_it3.968
r_scbond_it2.486
r_angle_refined_deg2.046
r_mcangle_it1.45
r_mcbond_it0.96
r_nbtor_refined0.303
r_symmetry_hbond_refined0.242
r_nbd_refined0.218
r_symmetry_vdw_refined0.211
r_xyhbond_nbd_refined0.161
r_chiral_restr0.109
r_bond_refined_d0.018
r_gen_planes_refined0.009
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2916
Nucleic Acid Atoms
Solvent Atoms361
Heterogen Atoms264

Software

Software
Software NamePurpose
REFMACrefinement
MAR345dtbdata collection
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing