5A3H

2-DEOXY-2-FLURO-B-D-CELLOBIOSYL/ENZYME INTERMEDIATE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHEARANS AT 1.8 ANGSTROMS RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5pH 5.5
Crystal Properties
Matthews coefficientSolvent content
1.9536.4

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 PLATEMARRESEARCHYALE/MSC MIRRORS1997-05-19M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

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
11.821599.70.0610.06116.54.22715614.24
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)
1.821.8899.20.260.264.64.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1A3H1.821527131140799.60.1440.186RANDOM13.5
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_tor28.4
p_staggered_tor12.4
p_scangle_it5.1
p_planar_tor4.3
p_scbond_it3.7
p_mcangle_it2.5
p_mcbond_it2
p_multtor_nbd0.243
p_singtor_nbd0.174
p_xyhbond_nbd0.166
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor28.4
p_staggered_tor12.4
p_scangle_it5.1
p_planar_tor4.3
p_scbond_it3.7
p_mcangle_it2.5
p_mcbond_it2
p_multtor_nbd0.243
p_singtor_nbd0.174
p_xyhbond_nbd0.166
p_chiral_restr0.115
p_planar_d0.03
p_angle_d0.026
p_plane_restr0.02
p_bond_d0.012
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 Atoms2394
Nucleic Acid Atoms
Solvent Atoms348
Heterogen Atoms23

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing