1A3H

ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHERANS AT 1.6A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.5pH 4.5
Crystal Properties
Matthews coefficientSolvent content
2.1844

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 MIRRORS (MSC)1997-05-06M
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
11.571599.80.0480.04830.45.322244714.7
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)
1.571.6498.40.1960.19684.8

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 DIFFRACTIONMULTIPLE ISOMORPHOUS REPLACEMENTTHROUGHOUT1.571538663207499.80.140.17RANDOM13.8
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_tor28.7
p_staggered_tor12.7
p_scangle_it5.46
p_planar_tor4.9
p_scbond_it3.93
p_mcangle_it2.33
p_mcbond_it1.83
p_multtor_nbd0.225
p_xyhbond_nbd0.185
p_singtor_nbd0.174
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor28.7
p_staggered_tor12.7
p_scangle_it5.46
p_planar_tor4.9
p_scbond_it3.93
p_mcangle_it2.33
p_mcbond_it1.83
p_multtor_nbd0.225
p_xyhbond_nbd0.185
p_singtor_nbd0.174
p_chiral_restr0.11
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 Atoms2397
Nucleic Acid Atoms
Solvent Atoms424
Heterogen Atoms

Software

Software
Software NamePurpose
MLPHAREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling