X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.329130% PEG4000, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.0138.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.252α = 90
b = 57.252β = 90
c = 87.172γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2007-02-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
11.0529.796.50.0395.6658366583614.214.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.051.07778.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.0529.762351329896.410.118840.117780.13941RANDOM8.544
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]
0.130.13-0.25
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.536
r_dihedral_angle_4_deg12.164
r_dihedral_angle_3_deg10.842
r_dihedral_angle_1_deg6.308
r_sphericity_free2.672
r_sphericity_bonded2.23
r_scangle_it1.828
r_scbond_it1.299
r_angle_refined_deg1.219
r_mcangle_it1.141
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.536
r_dihedral_angle_4_deg12.164
r_dihedral_angle_3_deg10.842
r_dihedral_angle_1_deg6.308
r_sphericity_free2.672
r_sphericity_bonded2.23
r_scangle_it1.828
r_scbond_it1.299
r_angle_refined_deg1.219
r_mcangle_it1.141
r_mcbond_it0.752
r_rigid_bond_restr0.658
r_chiral_restr0.089
r_bond_refined_d0.007
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1237
Nucleic Acid Atoms
Solvent Atoms378
Heterogen Atoms44

Software

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