2CY6 | pdb_00002cy6

Crystal structure of ConM in complex with trehalose and maltose


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP, SOAKING7.5293Hepes-Na, ammonium sulfate, PEG 400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, SOAKING, temperature 293.0K
Crystal Properties
Matthews coefficientSolvent content
2.345.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.033α = 90
b = 97.332β = 90
c = 71.086γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2004-08-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLNLS BEAMLINE D03B-MX11.4270LNLSD03B-MX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
1235.57898.45872433211411
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.194.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT29.9622956427984158097.890.187820.187420.185140.190.239090.24RANDOM20.655
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]
0.03-0.02-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.983
r_dihedral_angle_4_deg19.003
r_dihedral_angle_3_deg15.431
r_dihedral_angle_1_deg9.05
r_scangle_it4.221
r_scbond_it2.891
r_angle_refined_deg2.049
r_mcangle_it2.015
r_mcbond_it1.197
r_angle_other_deg0.962
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.983
r_dihedral_angle_4_deg19.003
r_dihedral_angle_3_deg15.431
r_dihedral_angle_1_deg9.05
r_scangle_it4.221
r_scbond_it2.891
r_angle_refined_deg2.049
r_mcangle_it2.015
r_mcbond_it1.197
r_angle_other_deg0.962
r_symmetry_hbond_refined0.315
r_mcbond_other0.299
r_symmetry_vdw_other0.235
r_xyhbond_nbd_other0.223
r_nbd_refined0.217
r_nbd_other0.215
r_symmetry_vdw_refined0.207
r_nbtor_refined0.194
r_xyhbond_nbd_refined0.175
r_chiral_restr0.132
r_nbtor_other0.107
r_metal_ion_refined0.079
r_bond_refined_d0.023
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.001
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3600
Nucleic Acid Atoms
Solvent Atoms202
Heterogen Atoms50

Software

Software
Software NamePurpose
REFMACrefinement