X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5pH 6.50
Crystal Properties
Matthews coefficientSolvent content
3.564.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 107.148α = 90
b = 107.148β = 90
c = 296.654γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
12.63098.20.09111.44.729866
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)
12.62.6597.70.5242.84.8

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 REPLACEMENTTHROUGHOUT2.5991.2929866163097.20.2170.2150.261RANDOM45.29
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]
1.120.561.12-1.68
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.463
r_scangle_it2.66
r_scbond_it1.521
r_angle_refined_deg1.428
r_mcangle_it1.263
r_angle_other_deg0.852
r_mcbond_it0.658
r_symmetry_vdw_other0.25
r_nbd_other0.235
r_xyhbond_nbd_refined0.193
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.463
r_scangle_it2.66
r_scbond_it1.521
r_angle_refined_deg1.428
r_mcangle_it1.263
r_angle_other_deg0.852
r_mcbond_it0.658
r_symmetry_vdw_other0.25
r_nbd_other0.235
r_xyhbond_nbd_refined0.193
r_nbd_refined0.192
r_symmetry_hbond_refined0.184
r_symmetry_vdw_refined0.154
r_nbtor_other0.092
r_chiral_restr0.082
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_gen_planes_other0.003
r_bond_other_d0.002
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 Atoms3447
Nucleic Acid Atoms
Solvent Atoms113
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing