2J9L

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


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1200 MM (NH4)2SO4, 10 MM TRIS HCL (PH 7.4), 18% PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.856.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 122.328α = 90
b = 148.101β = 90
c = 79.883γ = 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
12.32095.30.0718.15.2602912.259.6
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)
12.32.3868.50.362.231.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.3202.2363482319197.50.2640.2630.295RANDOM36.27
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]
0.368-0.037-0.331
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg23.331
r_dihedral_angle_3_deg15.501
r_dihedral_angle_4_deg15.4
r_dihedral_angle_1_deg6.205
r_angle_refined_deg0.887
r_mcangle_it0.852
r_scangle_it0.7
r_mcbond_it0.489
r_scbond_it0.391
r_nbtor_refined0.324
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg23.331
r_dihedral_angle_3_deg15.501
r_dihedral_angle_4_deg15.4
r_dihedral_angle_1_deg6.205
r_angle_refined_deg0.887
r_mcangle_it0.852
r_scangle_it0.7
r_mcbond_it0.489
r_scbond_it0.391
r_nbtor_refined0.324
r_symmetry_hbond_refined0.226
r_nbd_refined0.225
r_xyhbond_nbd_refined0.218
r_symmetry_vdw_refined0.187
r_chiral_restr0.052
r_bond_refined_d0.005
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 Atoms267
Heterogen Atoms196

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
TRUNCATEdata scaling
SHELXphasing