X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3DABPDB ENTRY 3DAB

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.32904.3M NaCl, 100mM Hepes, pH7.3, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
1.8935.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.23α = 90
b = 30.95β = 124.41
c = 50.42γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDMARRESEARCHmonochromator2008-07-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.0SLSX10SA

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
11.43084.1176461484322
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.546.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3DAB1.4152176461376576884.530.18810.182860.179360.24708RANDOM19.143
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]
-0.91-0.291.37-0.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.049
r_dihedral_angle_4_deg21.448
r_dihedral_angle_3_deg13.869
r_dihedral_angle_1_deg13.028
r_scangle_it3.493
r_sphericity_free3.27
r_sphericity_bonded2.823
r_scbond_it2.292
r_mcangle_it1.552
r_rigid_bond_restr1.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.049
r_dihedral_angle_4_deg21.448
r_dihedral_angle_3_deg13.869
r_dihedral_angle_1_deg13.028
r_scangle_it3.493
r_sphericity_free3.27
r_sphericity_bonded2.823
r_scbond_it2.292
r_mcangle_it1.552
r_rigid_bond_restr1.31
r_angle_refined_deg1.304
r_mcbond_it0.916
r_chiral_restr0.11
r_bond_refined_d0.008
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms818
Nucleic Acid Atoms
Solvent Atoms165
Heterogen Atoms5

Software

Software
Software NamePurpose
MAR345dtbdata collection
MOLREPphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling