6RS6

X-ray crystal structure of LsAA9B


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.529420%(w/v) Polyethylene glycol monomethyl ether 500 10%(w/v) Polyethylene glycol 20.000 0.1 M Imidazole/MES (pH6.5) 0.02 M Glutamate, Alanine, Glycine, Lysine, and Serine (some racemic).
Crystal Properties
Matthews coefficientSolvent content
2.1642.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.19α = 90
b = 72.48β = 90
c = 78.56γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2014-02-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-30.9900MAX III911-3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (All)CC (Half)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
11.62099.60.1080.99814.077.8327139
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.798.50.6780.7642.746.01

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 REPLACEMENTTHROUGHOUT3EJA1.619.9325765138499.60.139030.13670.18219RANDOM16.406
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]
-0.410.260.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.843
r_dihedral_angle_4_deg19.195
r_dihedral_angle_3_deg10.468
r_sphericity_bonded9.553
r_dihedral_angle_1_deg6.495
r_rigid_bond_restr4.561
r_long_range_B_refined2.613
r_long_range_B_other2.612
r_scangle_other2.052
r_scbond_it1.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.843
r_dihedral_angle_4_deg19.195
r_dihedral_angle_3_deg10.468
r_sphericity_bonded9.553
r_dihedral_angle_1_deg6.495
r_rigid_bond_restr4.561
r_long_range_B_refined2.613
r_long_range_B_other2.612
r_scangle_other2.052
r_scbond_it1.52
r_scbond_other1.519
r_angle_refined_deg1.403
r_mcangle_it1.354
r_mcangle_other1.353
r_mcbond_other0.98
r_mcbond_it0.979
r_angle_other_deg0.968
r_chiral_restr0.06
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_gen_planes_other0.001
r_bond_other_d
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_scangle_it
r_sphericity_free
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1640
Nucleic Acid Atoms
Solvent Atoms215
Heterogen Atoms76

Software

Software
Software NamePurpose
REFMACrefinement
MxCuBEdata collection
XDSdata reduction
XSCALEdata scaling
MOLREPphasing
Cootmodel building