X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5NWE 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82910.1 M HEPES pH 6.75, 7% PEG 8000
Crystal Properties
Matthews coefficientSolvent content
2.8556.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 119.458α = 90
b = 137.576β = 90
c = 118.61γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2016-09-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.91841BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.3644.9296.60.0810.99710.513.4268114511.86
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.361.4595.30.6280.6661.813.42

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT5NWE1.3644.92196823198996.590.14010.139780.1712RANDOM12.894
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]
-0.380.88-0.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.606
r_sphericity_free22.156
r_dihedral_angle_3_deg12.113
r_dihedral_angle_4_deg11.681
r_dihedral_angle_1_deg7.407
r_sphericity_bonded5.339
r_long_range_B_refined3.074
r_long_range_B_other3.074
r_rigid_bond_restr2.836
r_scangle_other1.963
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.606
r_sphericity_free22.156
r_dihedral_angle_3_deg12.113
r_dihedral_angle_4_deg11.681
r_dihedral_angle_1_deg7.407
r_sphericity_bonded5.339
r_long_range_B_refined3.074
r_long_range_B_other3.074
r_rigid_bond_restr2.836
r_scangle_other1.963
r_angle_refined_deg1.798
r_scbond_it1.723
r_scbond_other1.722
r_angle_other_deg1.261
r_mcangle_other1.239
r_mcangle_it1.238
r_mcbond_it1.046
r_mcbond_other1.04
r_chiral_restr0.12
r_bond_refined_d0.017
r_gen_planes_refined0.011
r_gen_planes_other0.003
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 Atoms5982
Nucleic Acid Atoms
Solvent Atoms1072
Heterogen Atoms233

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata scaling