1DYM

Humicola insolens Endocellulase Cel7B (EG 1) E197A Mutant


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2A39PDB ENTRY 2A39 NATIVE STRUCTURE

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1820-30% PEG 4K, 20 MM TRIS-HCL PH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.4349.45

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.969α = 90
b = 74.284β = 103.82
c = 60.146γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1998-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
11.75201000.0760.07619.74.94313516
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)
11.751.811000.450.453.34.8

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 2A39 NATIVE STRUCTURE1.75204302921711000.1580.2RANDOM
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_tor19.5
p_staggered_tor14.2
p_scangle_it5.8
p_scbond_it4.8
p_planar_tor4.6
p_mcangle_it3.6
p_mcbond_it3
p_multtor_nbd0.249
p_singtor_nbd0.17
p_chiral_restr0.126
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor19.5
p_staggered_tor14.2
p_scangle_it5.8
p_scbond_it4.8
p_planar_tor4.6
p_mcangle_it3.6
p_mcbond_it3
p_multtor_nbd0.249
p_singtor_nbd0.17
p_chiral_restr0.126
p_xyhbond_nbd0.114
p_planar_d0.034
p_angle_d0.031
p_bond_d0.014
p_plane_restr0.0132
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 Atoms3083
Nucleic Acid Atoms
Solvent Atoms595
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing