1QH6

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, 0.1M NACL
Crystal Properties
Matthews coefficientSolvent content
2.448.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.91α = 90
b = 74.83β = 90
c = 78.35γ = 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
122097.60.0686.822.55.42782013.65
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)
22.0382.50.15415.48.75.6

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 REPLACEMENTTHROUGHOUT2202920465997.60.1420.189RANDOM16.36
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_tor26.9
p_staggered_tor13.8
p_planar_tor4.4
p_scangle_it4.097
p_scbond_it3.026
p_mcangle_it2.907
p_mcbond_it2.423
p_multtor_nbd0.236
p_singtor_nbd0.175
p_xyhbond_nbd0.123
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.9
p_staggered_tor13.8
p_planar_tor4.4
p_scangle_it4.097
p_scbond_it3.026
p_mcangle_it2.907
p_mcbond_it2.423
p_multtor_nbd0.236
p_singtor_nbd0.175
p_xyhbond_nbd0.123
p_chiral_restr0.104
p_angle_d0.029
p_planar_d0.029
p_plane_restr0.011
p_bond_d0.01
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 Atoms3299
Nucleic Acid Atoms
Solvent Atoms539
Heterogen Atoms36

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
SCALEPACKdata scaling