1NLR

ENDO-1,4-BETA-GLUCANASE CELB2, CELLULASE, NATIVE STRUCTURE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION4.530 % PEG 1500, PH 4.5 FOR ACETATE BUFFER METHOD: HANGING DROP VAPOUR DIFFUSION, vapor diffusion
Crystal Properties
Matthews coefficientSolvent content
2.0138.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.492α = 90
b = 95.479β = 90
c = 40.519γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATERIGAKU RAXIS IICFOCUSING MIRRORS1997-02-17M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.751595.60.04731.46.981874718.51
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.751.7868.50.2455.963.21

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 REPLACEMENTFREE R1.75151776997895.60.1870.24RANDOM20.4
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_orthonormal_tor27.8
p_staggered_tor14.7
p_planar_tor4.5
p_scangle_it4.227
p_scbond_it3.384
p_mcangle_it2.927
p_mcbond_it2.157
p_multtor_nbd0.242
p_xyhbond_nbd0.177
p_singtor_nbd0.172
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor27.8
p_staggered_tor14.7
p_planar_tor4.5
p_scangle_it4.227
p_scbond_it3.384
p_mcangle_it2.927
p_mcbond_it2.157
p_multtor_nbd0.242
p_xyhbond_nbd0.177
p_singtor_nbd0.172
p_chiral_restr0.139
p_planar_d0.034
p_angle_d0.03
p_bond_d0.012
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1655
Nucleic Acid Atoms
Solvent Atoms200
Heterogen Atoms9

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
MLPHAREphasing
REFMACrefinement