6HRI

Native YndL


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2911 Ammonium sulphate, 0.15 Sodium citrate
Crystal Properties
Matthews coefficientSolvent content
1.9336.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.67α = 90
b = 46.86β = 90
c = 100.07γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2016-07-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97622DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.0334.28518.671.976651
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.031.07

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 REPLACEMENTTHROUGHOUT1.0336.0772803384785.270.174140.173330.18942RANDOM13.079
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.022
r_dihedral_angle_4_deg18.058
r_dihedral_angle_3_deg11.125
r_dihedral_angle_1_deg6.016
r_long_range_B_refined3.947
r_long_range_B_other3.78
r_scangle_other2.367
r_angle_other_deg1.544
r_scbond_it1.517
r_scbond_other1.516
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.022
r_dihedral_angle_4_deg18.058
r_dihedral_angle_3_deg11.125
r_dihedral_angle_1_deg6.016
r_long_range_B_refined3.947
r_long_range_B_other3.78
r_scangle_other2.367
r_angle_other_deg1.544
r_scbond_it1.517
r_scbond_other1.516
r_angle_refined_deg1.505
r_mcangle_it1.43
r_mcangle_other1.43
r_mcbond_it0.931
r_mcbond_other0.918
r_chiral_restr0.077
r_bond_refined_d0.009
r_gen_planes_refined0.008
r_gen_planes_other0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1580
Nucleic Acid Atoms
Solvent Atoms238
Heterogen Atoms29

Software

Software
Software NamePurpose
REFMACrefinement
PHENIXrefinement
Aimlessdata scaling
MOSFLMdata reduction
PHASERphasing