3UTV

Crystal structure of bacteriorhodopsin mutant 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
2.8957.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.08α = 90
b = 104.009β = 90
c = 129.743γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152010-04-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.97938APS24-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
12.061001001941819418
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.062.1397.7

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 REPLACEMENTTHROUGHOUT2.0640.071785617856156098.490.197070.195880.21044RANDOM36.603
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]
-0.02-0.610.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.312
r_dihedral_angle_4_deg19.695
r_dihedral_angle_3_deg14.986
r_scangle_it7.167
r_dihedral_angle_1_deg5.403
r_scbond_it4.864
r_mcangle_it3.195
r_mcbond_it2.159
r_angle_refined_deg1.952
r_angle_other_deg1.254
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.312
r_dihedral_angle_4_deg19.695
r_dihedral_angle_3_deg14.986
r_scangle_it7.167
r_dihedral_angle_1_deg5.403
r_scbond_it4.864
r_mcangle_it3.195
r_mcbond_it2.159
r_angle_refined_deg1.952
r_angle_other_deg1.254
r_mcbond_other0.823
r_chiral_restr0.224
r_bond_refined_d0.025
r_gen_planes_refined0.009
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms1755
Nucleic Acid Atoms
Solvent Atoms10
Heterogen Atoms66

Software

Software
Software NamePurpose
ADSCdata collection
PHASESphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling