7TAA

FAMILY 13 ALPHA AMYLASE IN COMPLEX WITH ACARBOSE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.518% MM PEG 5000, 5MM CALCIUM CHLORIDE, 0.1M HEPES BUFFER, PH 7.5. METHOD: HANGING DROP VAPOUR DIFFUSION. THE NATIVE CRYSTALS WERE SOAKED FOR 6 HOURS IN STABILIZING SOLUTION CONTAINING 15 MM OF ACARBOSE., vapor diffusion - hanging drop
Crystal Properties
Matthews coefficientSolvent content
2.1944

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.04α = 90
b = 67.183β = 90
c = 133.56γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATEMARRESEARCHLONG MIRRORS1995-11-16M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
11.9820970.08812.63.763935
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)
1.982.0994.20.2915.13.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONNATIVE STRUCTUREFREE R1.9820310151553970.1590.236RANDOM
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
p_orthonormal_tor34.9
p_staggered_tor18.3
p_scangle_it5.423
p_planar_tor4.3
p_scbond_it4.183
p_mcangle_it3.941
p_mcbond_it3.266
p_multtor_nbd0.184
p_singtor_nbd0.176
p_xyhbond_nbd0.173
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor34.9
p_staggered_tor18.3
p_scangle_it5.423
p_planar_tor4.3
p_scbond_it4.183
p_mcangle_it3.941
p_mcbond_it3.266
p_multtor_nbd0.184
p_singtor_nbd0.176
p_xyhbond_nbd0.173
p_chiral_restr0.136
p_planar_d0.037
p_angle_d0.033
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3688
Nucleic Acid Atoms
Solvent Atoms465
Heterogen Atoms66

Software

Software
Software NamePurpose
DENZOdata reduction
Agrovatadata reduction
REFMACrefinement
Agrovatadata scaling