2Y1B

Crystal structure of the E. coli outer membrane lipoprotein RcsF


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.5HANGING DROP: PROTEIN 11MG/ML MIXED WITH I3C 20 MM RESERVOIR: 1.8M AMMONIUM SULFATE, 0.1M SODIUM ACETATE PH 4.5, DROP: 1 MICROL AND 1 MICROL.
Crystal Properties
Matthews coefficientSolvent content
1.9236

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.714α = 90
b = 55.714β = 90
c = 61.679γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDMIRROR 2 VERTICALLY FOCUSSING2010-10-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X120.97791, 1.5EMBL/DESY, HAMBURGX12

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
121999.60.0811.53.5778634
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)
122.299.60.532.73.7

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 DIFFRACTIONSADTHROUGHOUTNONE248.25742835899.550.199130.196440.25752RANDOM24.541
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]
1.540.771.54-2.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.947
r_dihedral_angle_4_deg20.583
r_dihedral_angle_3_deg17.598
r_dihedral_angle_1_deg8.614
r_scangle_it6.013
r_scbond_it3.603
r_mcangle_it2.37
r_angle_refined_deg2.157
r_mcbond_it1.248
r_angle_other_deg1.048
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.947
r_dihedral_angle_4_deg20.583
r_dihedral_angle_3_deg17.598
r_dihedral_angle_1_deg8.614
r_scangle_it6.013
r_scbond_it3.603
r_mcangle_it2.37
r_angle_refined_deg2.157
r_mcbond_it1.248
r_angle_other_deg1.048
r_mcbond_other0.277
r_chiral_restr0.119
r_bond_refined_d0.022
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
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_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 Atoms636
Nucleic Acid Atoms
Solvent Atoms46
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
Auto-Rickshawphasing