3UTW

Crystal structure of bacteriorhodopsin mutant P50A/Y57F


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BICELLES, VAPOR DIFFUSION, HANGING DROP43100.65M sodium phosphate, 0.95% triethylene glycerol, 0.008M 1,6-hexanediol, 4.3% DMPC, 1.5% CHAPSO , BICELLES, VAPOR DIFFUSION, HANGING DROP, temperature 310K
Crystal Properties
Matthews coefficientSolvent content
2.856.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.281α = 90
b = 103.059β = 90
c = 128.879γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152009-11-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.97916APS24-ID-C

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
12.41001001163811638
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.4998.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.447.85107041070492995.650.206440.2030.24575RANDOM37.269
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]
0.1-0.650.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.548
r_dihedral_angle_4_deg23.969
r_dihedral_angle_3_deg17.425
r_scangle_it8.955
r_scbond_it6.935
r_dihedral_angle_1_deg5.608
r_mcangle_it3.805
r_mcbond_it2.554
r_angle_refined_deg2.489
r_angle_other_deg1.322
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.548
r_dihedral_angle_4_deg23.969
r_dihedral_angle_3_deg17.425
r_scangle_it8.955
r_scbond_it6.935
r_dihedral_angle_1_deg5.608
r_mcangle_it3.805
r_mcbond_it2.554
r_angle_refined_deg2.489
r_angle_other_deg1.322
r_mcbond_other0.903
r_chiral_restr0.255
r_bond_refined_d0.023
r_gen_planes_refined0.01
r_bond_other_d0.008
r_gen_planes_other0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1753
Nucleic Acid Atoms
Solvent Atoms9
Heterogen Atoms86

Software

Software
Software NamePurpose
ADSCdata collection
PHASESphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling