7A3H

NATIVE ENDOGLUCANASE CEL5A CATALYTIC CORE DOMAIN AT 0.95 ANGSTROMS RESOLUTION


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 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 = 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 PLATEMARRESEARCH1997-03-06M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

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
10.9520970.0430.0433151705476.7
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)
10.950.9783.80.30.33.54

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 REPLACEMENTTHROUGHOUT1A3H0.9520176480885499.60.110.13RANDOM
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_tor12.4
p_planar_tor6.1
p_scangle_it3.7
p_scbond_it2.7
p_mcangle_it2.3
p_mcbond_it1.7
p_multtor_nbd0.262
p_singtor_nbd0.171
p_chiral_restr0.116
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29
p_staggered_tor12.4
p_planar_tor6.1
p_scangle_it3.7
p_scbond_it2.7
p_mcangle_it2.3
p_mcbond_it1.7
p_multtor_nbd0.262
p_singtor_nbd0.171
p_chiral_restr0.116
p_xyhbond_nbd0.091
p_planar_d0.036
p_angle_d0.027
p_plane_restr0.023
p_bond_d0.014
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 Atoms483
Heterogen Atoms9

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing