5G28

The crystal structure of light-driven chloride pump ClR at pH 6.0.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3X3BPDB ENTRY 3X3B

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16pH 6.0
Crystal Properties
Matthews coefficientSolvent content
2.7655.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 102.756α = 90
b = 49.402β = 109.85
c = 69.327γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC CCD2015-07-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPAL/PLS BEAMLINE 5C (4A)PAL/PLS5C (4A)

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
11.5765.2197.20.1130.814.4458782
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)
11.571.5990.70.662.582.7

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 REPLACEMENTTHROUGHOUTPDB ENTRY 3X3B1.5765.2142520216897.410.155940.153990.19378RANDOM23.202
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]
-0.02-0.131.03-0.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.712
r_sphericity_free26.965
r_dihedral_angle_4_deg19.098
r_dihedral_angle_3_deg12.555
r_sphericity_bonded8.664
r_rigid_bond_restr7.688
r_dihedral_angle_1_deg4.771
r_scbond_it3.753
r_mcangle_it2.374
r_mcbond_it2.205
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.712
r_sphericity_free26.965
r_dihedral_angle_4_deg19.098
r_dihedral_angle_3_deg12.555
r_sphericity_bonded8.664
r_rigid_bond_restr7.688
r_dihedral_angle_1_deg4.771
r_scbond_it3.753
r_mcangle_it2.374
r_mcbond_it2.205
r_mcbond_other2.184
r_angle_refined_deg1.904
r_angle_other_deg1.111
r_chiral_restr0.145
r_bond_refined_d0.026
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2072
Nucleic Acid Atoms
Solvent Atoms136
Heterogen Atoms121

Software

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