3CHB

CHOLERA TOXIN B-PENTAMER COMPLEXED WITH GM1 PENTASACCHARIDE


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2CHBPDB ENTRY 2CHB

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7SITTING DROP, pH 7.0, vapor diffusion - sitting drop
Crystal Properties
Matthews coefficientSolvent content
1.7931.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 102.124α = 90
b = 66.176β = 106.33
c = 78.221γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray125IMAGE PLATEMARRESEARCHBENT CRYSTAL + VERTICAL MIRROR1997-02-01M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-1SSRLBL7-1

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
11.2540920.03111.93.1126728
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)
1.251.3840.2722.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONR-FREEPDB ENTRY 2CHB1.25221233376491920.13260.13260.18RANDOM
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]
Coordinate Error
Structure Solution MethodRefinement High ResolutionRefinement Low Resolution
12
RMS Deviations
KeyRefinement Restraint Deviation
s_from_restr_planes0.423
s_non_zero_chiral_vol0.073
s_anti_bump_dis_restr0.07
s_zero_chiral_vol0.065
s_approx_iso_adps0.046
s_similar_adp_cmpnt0.037
s_angle_d0.031
s_similar_dist0.016
s_bond_d0.013
s_rigid_bond_adp_cmpnt0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4098
Nucleic Acid Atoms
Solvent Atoms758
Heterogen Atoms347

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SHELX-96refinement
CCP4data scaling