X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BITPDB ENTRY 2BIT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.329130% PEG4000, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
1.9436.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.445α = 90
b = 56.445β = 90
c = 86.995γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100AREA DETECTORMARRESEARCH2008-10-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
11.9328.297.50.0594.110623103589.1
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)
11.931.987840.1883.54.8

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2BIT1.9425.79106231035852998.990.207810.204610.27014RANDOM12.287
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]
-0.58-0.581.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.292
r_dihedral_angle_4_deg12.106
r_dihedral_angle_3_deg10.362
r_dihedral_angle_1_deg5.879
r_scangle_it1.477
r_angle_refined_deg1.063
r_scbond_it0.97
r_angle_other_deg0.809
r_mcangle_it0.605
r_mcbond_it0.349
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.292
r_dihedral_angle_4_deg12.106
r_dihedral_angle_3_deg10.362
r_dihedral_angle_1_deg5.879
r_scangle_it1.477
r_angle_refined_deg1.063
r_scbond_it0.97
r_angle_other_deg0.809
r_mcangle_it0.605
r_mcbond_it0.349
r_mcbond_other0.084
r_chiral_restr0.063
r_bond_refined_d0.007
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1232
Nucleic Acid Atoms
Solvent Atoms223
Heterogen Atoms18

Software

Software
Software NamePurpose
MAR345dtbdata collection
X-PLORmodel building
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
X-PLORphasing