6A3H

2-DEOXY-2-FLURO-B-D-CELLOTRIOSYL/ENZYME INTERMEDIATE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHEARANS AT 1.6 ANGSTROM RESOLUTION


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1A3HPDB ENTRY 1A3H

Crystallization

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

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.28α = 90
b = 69.7β = 90
c = 76.94γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHYALE/MSC MIRRORS1997-11-06M
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
11.651599.90.0570.05723.94.23474413.47
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)
11.681.7498.30.3170.3174.64.3

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 1A3H1.681534342174799.50.150.185RANDOM15.3
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
p_staggered_tor12.2
p_planar_tor3.6
p_scangle_it3.099
p_scbond_it2.127
p_mcangle_it1.767
p_mcbond_it1.213
p_multtor_nbd0.232
p_singtor_nbd0.174
p_xyhbond_nbd0.116
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29
p_staggered_tor12.2
p_planar_tor3.6
p_scangle_it3.099
p_scbond_it2.127
p_mcangle_it1.767
p_mcbond_it1.213
p_multtor_nbd0.232
p_singtor_nbd0.174
p_xyhbond_nbd0.116
p_chiral_restr0.107
p_planar_d0.023
p_angle_d0.022
p_plane_restr0.02
p_bond_d0.007
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 Atoms331
Heterogen Atoms81

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing