5LZI

Porcine heat-labile enterotoxin R13H in complex with inhibitor MM146


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1EFI 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5293Sodium cacodylate, PEG
Crystal Properties
Matthews coefficientSolvent content
2.5451.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.17α = 90
b = 75.87β = 90
c = 125.18γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102010-06-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.93340ESRFID14-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.629.292.90.0550.99610.92.974271
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.6361.70.2190.9023.12

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1EFI1.629.274215376692.660.14850.1470.1758RANDOM17.9038
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]
0.260.19-0.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.533
r_dihedral_angle_4_deg29.253
r_dihedral_angle_3_deg12.467
r_dihedral_angle_1_deg7.084
r_angle_other_deg3.589
r_angle_refined_deg2.236
r_mcangle_it1.631
r_mcbond_it1.127
r_mcbond_other1.126
r_chiral_restr0.129
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.533
r_dihedral_angle_4_deg29.253
r_dihedral_angle_3_deg12.467
r_dihedral_angle_1_deg7.084
r_angle_other_deg3.589
r_angle_refined_deg2.236
r_mcangle_it1.631
r_mcbond_it1.127
r_mcbond_other1.126
r_chiral_restr0.129
r_gen_planes_other0.025
r_bond_refined_d0.022
r_gen_planes_refined0.013
r_bond_other_d
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4115
Nucleic Acid Atoms
Solvent Atoms810
Heterogen Atoms307

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
REFMACrefinement