1QH7

CATALYSIS AND SPECIFICITY IN ENZYMATIC GLYCOSIDE HYDROLASES: A 2,5B CONFORMATION FOR THE GLYCOSYL-ENZYME INTERMIDIATE REVEALED BY THE STRUCTURE OF THE BACILLUS AGARADHAERENS FAMILY 11 XYLANASE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5AMMONIUM SULPHATE 30%, MES 0.1M PH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.448.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.86α = 90
b = 75.36β = 90
c = 78.4γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1998-05-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.7854.299.10.0555.527.45.64078214.47
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.781.8198.30.16216.26.73.2

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.782041488128599.10.1170.176RANDOM16.49
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_transverse_tor27.2
p_staggered_tor13.6
p_planar_tor5.5
p_scangle_it3.785
p_mcangle_it2.877
p_scbond_it2.822
p_mcbond_it2.182
p_multtor_nbd0.249
p_singtor_nbd0.17
p_chiral_restr0.12
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor27.2
p_staggered_tor13.6
p_planar_tor5.5
p_scangle_it3.785
p_mcangle_it2.877
p_scbond_it2.822
p_mcbond_it2.182
p_multtor_nbd0.249
p_singtor_nbd0.17
p_chiral_restr0.12
p_xyhbond_nbd0.107
p_angle_d0.031
p_planar_d0.031
p_plane_restr0.014
p_bond_d0.013
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3328
Nucleic Acid Atoms
Solvent Atoms611
Heterogen Atoms20

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
SCALEPACKdata scaling