X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ZG4 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.42939% (wt/vol) polyethylene glycol (PEG) 8000, 100 mM MES pH 6.2, and 200mM Ca(OAc)2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1242.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 153.6α = 90
b = 46.1β = 93.3
c = 34.5γ = 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 ID290.79990ESRFID29

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
11.0544.1597.20.03616.453.3136064210900523

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1ZG41.0544.15360642103553545197.170.131880.130540.15726RANDOM13.864
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]
-0.030.020.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.256
r_sphericity_free31.677
r_dihedral_angle_3_deg13.929
r_dihedral_angle_4_deg12.962
r_sphericity_bonded11.333
r_rigid_bond_restr8.169
r_dihedral_angle_1_deg7.395
r_long_range_B_refined4.899
r_long_range_B_other4.236
r_scbond_it3.464
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.256
r_sphericity_free31.677
r_dihedral_angle_3_deg13.929
r_dihedral_angle_4_deg12.962
r_sphericity_bonded11.333
r_rigid_bond_restr8.169
r_dihedral_angle_1_deg7.395
r_long_range_B_refined4.899
r_long_range_B_other4.236
r_scbond_it3.464
r_scangle_other3.382
r_scbond_other3.178
r_mcangle_it2.411
r_angle_refined_deg2.333
r_mcangle_other2.152
r_mcbond_other1.955
r_mcbond_it1.954
r_angle_other_deg1.358
r_chiral_restr0.348
r_bond_refined_d0.025
r_gen_planes_refined0.011
r_gen_planes_other0.005
r_bond_other_d0.002
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 Atoms2010
Nucleic Acid Atoms
Solvent Atoms312
Heterogen Atoms26

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling