2JA3

Cytoplasmic Domain of the Human Chloride Transporter ClC-5 in complex with ADP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1200 MM (NH4)2SO4, 10 MM TRIS HCL (PH 7.4) AND 18 % PEG 4000
Crystal Properties
Matthews coefficientSolvent content
3.1961.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 126.567α = 90
b = 149.308β = 90
c = 81.03γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
12.0127.5693.70.0917.17.745674278.6
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)
13.053.1664.20.421.983.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMADTHROUGHOUT3.0519.8326547143993.80.280.2780.317RANDOM63.71
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]
1.83-1.58-0.25
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg23.321
r_dihedral_angle_4_deg17.207
r_dihedral_angle_3_deg16.52
r_dihedral_angle_1_deg7.343
r_mcangle_it1.004
r_angle_refined_deg0.948
r_mcbond_it0.566
r_scangle_it0.483
r_nbtor_refined0.323
r_scbond_it0.291
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg23.321
r_dihedral_angle_4_deg17.207
r_dihedral_angle_3_deg16.52
r_dihedral_angle_1_deg7.343
r_mcangle_it1.004
r_angle_refined_deg0.948
r_mcbond_it0.566
r_scangle_it0.483
r_nbtor_refined0.323
r_scbond_it0.291
r_nbd_refined0.227
r_symmetry_hbond_refined0.227
r_xyhbond_nbd_refined0.196
r_symmetry_vdw_refined0.168
r_chiral_restr0.057
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8003
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms162

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
TRUNCATEdata scaling