3FNR

CRYSTAL STRUCTURE OF PUTATIVE ARGINYL T-RNA SYNTHETASE FROM Campylobacter jejuni;


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5294100 MM BIS-TRIS, 200 MM AMMONIUM SULFATE, 25% (V/V) PEG3350, 10% GLYCEROL, PH 5.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
3.2762.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.595α = 90
b = 106.595β = 90
c = 210.017γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-12-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-CAPS24-ID-C

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
12.2501000.0815.79.336585-5
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)
12.22.31000.891.99.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT2.22035348113799.930.21510.213750.25785RANDOM54.202
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]
1.360.681.36-2.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.054
r_dihedral_angle_3_deg18.199
r_dihedral_angle_4_deg14.436
r_scangle_it8.342
r_scbond_it5.763
r_dihedral_angle_1_deg4.863
r_mcangle_it4.753
r_mcbond_it3.167
r_angle_refined_deg1.116
r_nbtor_refined0.298
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.054
r_dihedral_angle_3_deg18.199
r_dihedral_angle_4_deg14.436
r_scangle_it8.342
r_scbond_it5.763
r_dihedral_angle_1_deg4.863
r_mcangle_it4.753
r_mcbond_it3.167
r_angle_refined_deg1.116
r_nbtor_refined0.298
r_symmetry_hbond_refined0.201
r_xyhbond_nbd_refined0.152
r_nbd_refined0.15
r_symmetry_vdw_refined0.126
r_chiral_restr0.08
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3593
Nucleic Acid Atoms
Solvent Atoms152
Heterogen Atoms26

Software

Software
Software NamePurpose
SHELXmodel building
REFMACrefinement
SHELXphasing