X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.8298PEG 1000, HEPES, Ammonium Chloride - Reservoir: 2.2 M Lithium Chloride, pH 6.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
358.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.319α = 90
b = 103.319β = 90
c = 131.111γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152004-06-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.979029SSRLBL9-1

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
12.22099.90.16210.611.436614-353.55
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)
12.22.321000.01212.111.55241

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.2203661434709184799.850.197240.197240.195360.23481RANDOM58.965
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]
0.30.3-0.6
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.361
r_dihedral_angle_4_deg21.741
r_dihedral_angle_3_deg15.235
r_dihedral_angle_1_deg6.478
r_scangle_it6.397
r_scbond_it5.093
r_mcangle_it3.132
r_mcbond_it2.632
r_angle_refined_deg1.409
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.361
r_dihedral_angle_4_deg21.741
r_dihedral_angle_3_deg15.235
r_dihedral_angle_1_deg6.478
r_scangle_it6.397
r_scbond_it5.093
r_mcangle_it3.132
r_mcbond_it2.632
r_angle_refined_deg1.409
r_nbtor_refined0.304
r_symmetry_vdw_refined0.217
r_nbd_refined0.208
r_symmetry_hbond_refined0.173
r_xyhbond_nbd_refined0.162
r_chiral_restr0.095
r_metal_ion_refined0.071
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3972
Nucleic Acid Atoms
Solvent Atoms126
Heterogen Atoms52

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
SOLVEphasing