3GI8

Crystal Structure of ApcT K158A Transporter Bound to 7F11 Monoclonal Fab Fragment


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH52930.1M sodium acetate, 0.1M ammonium dihydrogen phosphate, 40-44% PEG 400, pH 5.0, Microbatch, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.0759.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.039α = 90
b = 111.188β = 90.92
c = 115.674γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-11-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.21.0332ALS5.0.2

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
12.595099.60.08717.44.436142-3
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)
2.592.6996.80.33533.9

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 REPLACEMENTTHROUGHOUTApcT - Fab complex2.595034311180399.610.256290.253620.30685RANDOM56.772
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]
-3.012.080.112.97
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.595
r_dihedral_angle_3_deg15.569
r_dihedral_angle_4_deg14.802
r_dihedral_angle_1_deg5.222
r_angle_refined_deg0.935
r_scangle_it0.773
r_mcangle_it0.609
r_scbond_it0.466
r_mcbond_it0.336
r_nbtor_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.595
r_dihedral_angle_3_deg15.569
r_dihedral_angle_4_deg14.802
r_dihedral_angle_1_deg5.222
r_angle_refined_deg0.935
r_scangle_it0.773
r_mcangle_it0.609
r_scbond_it0.466
r_mcbond_it0.336
r_nbtor_refined0.299
r_symmetry_hbond_refined0.187
r_nbd_refined0.173
r_symmetry_vdw_refined0.168
r_xyhbond_nbd_refined0.11
r_chiral_restr0.062
r_bond_refined_d0.006
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6720
Nucleic Acid Atoms
Solvent Atoms204
Heterogen Atoms

Software

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