X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52772.04 M Ammonium Sulfate, 0.1M HEPES pH 7.5, 7% polyethylene glycol 400, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6453.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.934α = 90
b = 86.046β = 90
c = 105.104γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-05-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.9795SSRLBL9-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.110099.30.1115.76.24518245182-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.12.1898.20.3995.1

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2.0966.524504445044225999.20.20890.20890.20620.2603RANDOM28.37
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]
-1.02-3.314.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.901
r_dihedral_angle_3_deg15.304
r_dihedral_angle_4_deg10.468
r_dihedral_angle_1_deg6.147
r_scangle_it3.515
r_mcangle_it3.138
r_scbond_it2.439
r_mcbond_it2.084
r_angle_refined_deg1.384
r_angle_other_deg1.004
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.901
r_dihedral_angle_3_deg15.304
r_dihedral_angle_4_deg10.468
r_dihedral_angle_1_deg6.147
r_scangle_it3.515
r_mcangle_it3.138
r_scbond_it2.439
r_mcbond_it2.084
r_angle_refined_deg1.384
r_angle_other_deg1.004
r_chiral_restr0.222
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_mcbond_other0.003
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5050
Nucleic Acid Atoms
Solvent Atoms336
Heterogen Atoms147

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
ADSCdata collection
REFMACphasing