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
1.9637.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.628α = 90
b = 56.628β = 90
c = 86.795γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2008-04-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30AESRFBM30A

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
11.7729.499.40.0812.5142291351491
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.771.81699.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.7726.92142291351470198.990.188230.18580.23568RANDOM11.627
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]
-0.26-0.260.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.229
r_dihedral_angle_4_deg18.647
r_dihedral_angle_3_deg10.365
r_dihedral_angle_1_deg5.818
r_scangle_it1.113
r_angle_refined_deg0.978
r_angle_other_deg0.806
r_scbond_it0.69
r_mcangle_it0.456
r_mcbond_it0.254
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.229
r_dihedral_angle_4_deg18.647
r_dihedral_angle_3_deg10.365
r_dihedral_angle_1_deg5.818
r_scangle_it1.113
r_angle_refined_deg0.978
r_angle_other_deg0.806
r_scbond_it0.69
r_mcangle_it0.456
r_mcbond_it0.254
r_chiral_restr0.061
r_mcbond_other0.053
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1240
Nucleic Acid Atoms
Solvent Atoms262
Heterogen Atoms22

Software

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