1QM5

Phosphorylase recognition and phosphorylysis of its oligosaccharide substrate: answers to a long outstanding question


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.5291(26-32)% PEG 4000, (0.1-0.6)M LICL, 0.1M TRIS/HCL PH8.5, 18 DEG C, HANGING DROP, 10MG/ML PROTEIN, 20MM GSG4, 50MM PHOSPHATE, pH 8.50
Crystal Properties
Matthews coefficientSolvent content
2.3347.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 107.41α = 90
b = 61.5β = 105.03
c = 132.38γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS/WIGGLERMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
1250800.1022.172681
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.164.52.1

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 REPLACEMENTTHROUGHOUT250726811450800.2280.2280.261RANDOM34.1
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]
1.07-2.06-0.44-0.63
RMS Deviations
KeyRefinement Restraint Deviation
x_scangle_it4.71
x_mcangle_it3.02
x_scbond_it2.9
x_mcbond_it1.8
x_angle_deg1.3
x_bond_d0.007
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
RMS Deviations
KeyRefinement Restraint Deviation
x_scangle_it4.71
x_mcangle_it3.02
x_scbond_it2.9
x_mcbond_it1.8
x_angle_deg1.3
x_bond_d0.007
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d
x_improper_angle_d_na
x_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12756
Nucleic Acid Atoms
Solvent Atoms754
Heterogen Atoms152

Software

Software
Software NamePurpose
X-PLORrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing