X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5100MM HEPES SODIUM SALT PH 7.5, 10MM MGCL2, PEG 8K (8-16%), ISOPROPANOL (2-8%)
Crystal Properties
Matthews coefficientSolvent content
2.345.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 222.088α = 90
b = 44.267β = 103.42
c = 63.044γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2001-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.936.2990.0941.62.646965
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)
11.9297.90.4141.62.3

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 REPLACEMENTTHROUGHOUT1.9105.4144577237898.80.1930.1910.231RANDOM31.94
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]
-1.220.471.40.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.671
r_scangle_it4.236
r_scbond_it2.647
r_mcangle_it2.181
r_angle_refined_deg1.511
r_mcbond_it1.298
r_angle_other_deg0.838
r_symmetry_vdw_other0.331
r_nbd_other0.238
r_nbd_refined0.218
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.671
r_scangle_it4.236
r_scbond_it2.647
r_mcangle_it2.181
r_angle_refined_deg1.511
r_mcbond_it1.298
r_angle_other_deg0.838
r_symmetry_vdw_other0.331
r_nbd_other0.238
r_nbd_refined0.218
r_symmetry_hbond_refined0.207
r_xyhbond_nbd_refined0.19
r_symmetry_vdw_refined0.114
r_chiral_restr0.095
r_nbtor_other0.087
r_bond_refined_d0.017
r_bond_other_d0.002
r_gen_planes_refined0.002
r_gen_planes_other0.001
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4309
Nucleic Acid Atoms
Solvent Atoms323
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing