X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP32% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 6.8, HANGING DROP VAPOUR DIFFUSION
Crystal Properties
Matthews coefficientSolvent content
3.160.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.679α = 90
b = 111.679β = 90
c = 70.422γ = 90
Symmetry
Space GroupP 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
11.929.7999.40.1112.84678711.5
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)
11.9299.90.791.74

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 REPLACEMENTTHROUGHOUT1.929.7964398342099.180.178330.176250.21656RANDOM41.774
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]
1.421.42-2.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.055
r_dihedral_angle_4_deg18.187
r_dihedral_angle_3_deg16.052
r_dihedral_angle_1_deg5.852
r_scangle_it3.768
r_mcangle_it3.248
r_scbond_it2.412
r_mcbond_it2.067
r_angle_refined_deg1.452
r_angle_other_deg0.902
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.055
r_dihedral_angle_4_deg18.187
r_dihedral_angle_3_deg16.052
r_dihedral_angle_1_deg5.852
r_scangle_it3.768
r_mcangle_it3.248
r_scbond_it2.412
r_mcbond_it2.067
r_angle_refined_deg1.452
r_angle_other_deg0.902
r_mcbond_other0.584
r_chiral_restr0.089
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.002
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_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 Atoms4876
Nucleic Acid Atoms
Solvent Atoms442
Heterogen Atoms89

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling