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
1.9938.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.222α = 90
b = 57.222β = 90
c = 87.009γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4r2007-02-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.072995.40.0344.6609605815612.7
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)
11.071.09876.80.1593.33.1

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2BIT1.0725.876096058156307595.20.116360.11520.13834RANDOM4.944
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]
0.010.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.294
r_dihedral_angle_3_deg11.377
r_dihedral_angle_4_deg11.248
r_dihedral_angle_1_deg6.323
r_sphericity_free4.143
r_scangle_it2.298
r_sphericity_bonded1.933
r_scbond_it1.686
r_angle_refined_deg1.551
r_mcangle_it1.366
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.294
r_dihedral_angle_3_deg11.377
r_dihedral_angle_4_deg11.248
r_dihedral_angle_1_deg6.323
r_sphericity_free4.143
r_scangle_it2.298
r_sphericity_bonded1.933
r_scbond_it1.686
r_angle_refined_deg1.551
r_mcangle_it1.366
r_mcbond_it0.94
r_angle_other_deg0.87
r_rigid_bond_restr0.748
r_mcbond_other0.397
r_chiral_restr0.086
r_bond_refined_d0.009
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1235
Nucleic Acid Atoms
Solvent Atoms351
Heterogen Atoms49

Software

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