6R0I

Glycogen Phosphorylase b in complex with 4


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1SMALL TUBES6.828910 mM BES buffer
Crystal Properties
Matthews coefficientSolvent content
2.4549.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 128.309α = 90
b = 128.309β = 90
c = 115.807γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293CCDAGILENT ATLAS CCD2017-05-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SEALED TUBEOXFORD DIFFRACTION NOVA1.5419

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.413.8290.20.0680.98812.23.636628
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.5870.4510.77222.6

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2.413.8234808179795.360.149780.147380.19649RANDOM27.702
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]
0.040.04-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.446
r_dihedral_angle_4_deg15.392
r_dihedral_angle_3_deg14.162
r_long_range_B_refined6.878
r_long_range_B_other6.878
r_dihedral_angle_1_deg6.077
r_scangle_other5.464
r_scbond_it3.472
r_scbond_other3.472
r_mcangle_it3.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.446
r_dihedral_angle_4_deg15.392
r_dihedral_angle_3_deg14.162
r_long_range_B_refined6.878
r_long_range_B_other6.878
r_dihedral_angle_1_deg6.077
r_scangle_other5.464
r_scbond_it3.472
r_scbond_other3.472
r_mcangle_it3.33
r_mcangle_other3.33
r_angle_other_deg2.279
r_mcbond_it2.137
r_mcbond_other2.133
r_angle_refined_deg1.75
r_chiral_restr0.135
r_bond_other_d0.035
r_bond_refined_d0.014
r_gen_planes_other0.006
r_gen_planes_refined0.005
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 Atoms6590
Nucleic Acid Atoms
Solvent Atoms241
Heterogen Atoms41

Software

Software
Software NamePurpose
REFMACrefinement
CrysalisProdata reduction
Aimlessdata scaling