4KI0

Crystal structure of the maltose-binding protein/maltose transporter complex in an outward-facing conformation bound to maltohexaose


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3RLF 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529527% poly-ethylene glycol 400, 200 mM NaCl, 50 mM MgCl2, 100 mM sodium HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
3.8668.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.592α = 85.3
b = 96.631β = 79.11
c = 112.321γ = 73
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDmirrors2011-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D1.07216APS23-ID-D

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
12.382095.9122805122805
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.382.4986.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3RLF2.3819.82107943107943567087.880.193870.192070.22826RANDOM85.321
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]
7.794.955.75-2.18-2.21-2.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.666
r_dihedral_angle_4_deg16.284
r_dihedral_angle_3_deg15.376
r_dihedral_angle_1_deg5.156
r_mcangle_it2.48
r_scbond_it1.616
r_mcbond_it1.554
r_mcbond_other1.554
r_angle_refined_deg1.063
r_angle_other_deg0.718
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.666
r_dihedral_angle_4_deg16.284
r_dihedral_angle_3_deg15.376
r_dihedral_angle_1_deg5.156
r_mcangle_it2.48
r_scbond_it1.616
r_mcbond_it1.554
r_mcbond_other1.554
r_angle_refined_deg1.063
r_angle_other_deg0.718
r_chiral_restr0.069
r_bond_refined_d0.005
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms14672
Nucleic Acid Atoms
Solvent Atoms508
Heterogen Atoms416

Software

Software
Software NamePurpose
HKL-2000data collection
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling