X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3EU5 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529220% (w/v) PEG 4000, 0.2M MgCl2, 0.1M Tris , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Crystal Properties
Matthews coefficientSolvent content
3.3162.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 173.171α = 90
b = 173.171β = 90
c = 70.289γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2009-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9789SLSX10SA

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
12.219.9499.90.0620.96.2612336120239.4
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)
12.22.261000.384.66.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT3EU52.219.946123358071304599.970.175520.17330.21782RANDOM31.53
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]
0.850.420.85-1.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.729
r_dihedral_angle_4_deg19.168
r_dihedral_angle_3_deg15.825
r_dihedral_angle_1_deg5.667
r_angle_other_deg4.145
r_mcbond_other3.843
r_scangle_it3.676
r_scbond_it2.245
r_mcangle_it1.999
r_angle_refined_deg1.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.729
r_dihedral_angle_4_deg19.168
r_dihedral_angle_3_deg15.825
r_dihedral_angle_1_deg5.667
r_angle_other_deg4.145
r_mcbond_other3.843
r_scangle_it3.676
r_scbond_it2.245
r_mcangle_it1.999
r_angle_refined_deg1.41
r_mcbond_it1.103
r_symmetry_vdw_refined0.347
r_xyhbond_nbd_refined0.266
r_nbd_refined0.251
r_nbd_other0.247
r_symmetry_vdw_other0.245
r_symmetry_hbond_refined0.21
r_nbtor_refined0.181
r_nbtor_other0.107
r_chiral_restr0.086
r_bond_refined_d0.014
r_gen_planes_other0.008
r_gen_planes_refined0.006
r_bond_other_d
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5882
Nucleic Acid Atoms
Solvent Atoms601
Heterogen Atoms81

Software

Software
Software NamePurpose
MOSFLMdata reduction
PHASESphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling