X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.22939% (wt/vol) polyethylene glycol (PEG) 8000, 100 mM MES, and 200mM Ca(OAc)2, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1242.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 152.93α = 90
b = 46.4β = 93.22
c = 34.43γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
11.1338.240.06311.983.57826243
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)
11.131.285.70.1994.463.18

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 REPLACEMENTTHROUGHOUT1.1344.478491413291.60.1240.1220.155RANDOM15.2
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]
0.070.310.23-0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.601
r_sphericity_free32.003
r_dihedral_angle_3_deg15.661
r_sphericity_bonded15.537
r_dihedral_angle_4_deg14.478
r_rigid_bond_restr8.648
r_dihedral_angle_1_deg7.735
r_long_range_B_refined7.633
r_long_range_B_other7.236
r_scangle_other5.871
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.601
r_sphericity_free32.003
r_dihedral_angle_3_deg15.661
r_sphericity_bonded15.537
r_dihedral_angle_4_deg14.478
r_rigid_bond_restr8.648
r_dihedral_angle_1_deg7.735
r_long_range_B_refined7.633
r_long_range_B_other7.236
r_scangle_other5.871
r_scbond_it5.214
r_scbond_other5.212
r_mcangle_it4.952
r_mcangle_other4.951
r_mcbond_other4.1
r_mcbond_it4.098
r_angle_refined_deg2.181
r_angle_other_deg1.195
r_chiral_restr0.159
r_bond_refined_d0.022
r_gen_planes_refined0.011
r_gen_planes_other0.004
r_bond_other_d0.001
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_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2012
Nucleic Acid Atoms
Solvent Atoms377
Heterogen Atoms6

Software

Software
Software NamePurpose
StructureStudiodata collection
MOLREPphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling