4A3H

2',4' DINITROPHENYL-2-DEOXY-2-FLURO-B-D-CELLOBIOSIDE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS AT 1.6 A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5PROTEIN (20MGML-1) WAS CRYSTALLISED FROM 1.0M AMMONIUM SULPHATE AS BOTH BUFFER AND PRECIPITANT AT PH 4.5 IN THE PRESENCE OF 15% (W/V) GLYCEROL, pH 5.5 THIS STRUCTURE WAS OBTAINED BY SOAKING THE CRYSTALS IN 10MM 2",4" DINITROPHENYL-2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE FOR 12 H PRIOR TO DATA COLLECTION.
Crystal Properties
Matthews coefficientSolvent content
2.1642.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.71α = 90
b = 69.57β = 90
c = 77.04γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHLONG FOCUSSING MIRRORS (MSC)1997-05-15MSINGLE 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
11.652099.90.0460.04622.64.23596414.6
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)
11.651.7199.90.1760.17613.44.2

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 DIFFRACTIONISOMORPHOUS WITH NATIVE STRUCTURETHROUGHOUT1.651535910183299.90.1420.172RANDOM15.8
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_tor29.2
p_staggered_tor13.2
p_scangle_it4.5
p_planar_tor4.5
p_scbond_it3.1
p_mcangle_it2.1
p_mcbond_it1.6
p_multtor_nbd0.245
p_singtor_nbd0.174
p_xyhbond_nbd0.169
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.2
p_staggered_tor13.2
p_scangle_it4.5
p_planar_tor4.5
p_scbond_it3.1
p_mcangle_it2.1
p_mcbond_it1.6
p_multtor_nbd0.245
p_singtor_nbd0.174
p_xyhbond_nbd0.169
p_chiral_restr0.13
p_planar_d0.031
p_angle_d0.026
p_plane_restr0.012
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 Atoms2377
Nucleic Acid Atoms
Solvent Atoms417
Heterogen Atoms35

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing