1UYQ

mutated b-glucosidase A from Paenibacillus polymyxa showing increased stability


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17DROP: 1 MICROL PROTEIN (8 MG/ML)+ 1 MICROL PB(3M, PH=7)+1 MICROL INH (35MM) RESERVOIR: 1.3M PB, pH 7.00
Crystal Properties
Matthews coefficientSolvent content
460

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 136.416α = 90
b = 136.416β = 90
c = 173.341γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATEMAR scanner 345 mm plateMIRRORS2002-05-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS

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
12.130.5731000.1544.69.24779421.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.212.351000.451.59.1

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 DIFFRACTIONOTHERTHROUGHOUT2.226.954164929731000.1950.1950.227RANDOM23.1
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]
2.232.23-4.46
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d22.8
c_scangle_it2.87
c_mcangle_it2.74
c_scbond_it2.09
c_angle_deg1.6
c_mcbond_it1.14
c_improper_angle_d0.79
c_bond_d0.007
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d22.8
c_scangle_it2.87
c_mcangle_it2.74
c_scbond_it2.09
c_angle_deg1.6
c_mcbond_it1.14
c_improper_angle_d0.79
c_bond_d0.007
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3639
Nucleic Acid Atoms
Solvent Atoms401
Heterogen Atoms35

Software

Software
Software NamePurpose
CNSrefinement
MOSFLMdata reduction
SCALEPACKdata scaling