2W1J

CRYSTAL STRUCTURE OF SORTASE C-1 (SRTC-1) from Streptococcus pneumoniae


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5293100 MM TRIS-HCL PH 8.5, 200 MM MGCL2 HEXAHYDRATE, 30% W/V POLYETHYLENE GLYCOL 4000 AT 20C.
Crystal Properties
Matthews coefficientSolvent content
2.141.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.091α = 90
b = 70.189β = 90
c = 86.542γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2007-05-04MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.2448.8598.30.0533.513114617317.31
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.241.3293.90.515.113.5

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 DIFFRACTIONMADTHROUGHOUTNONE1.2448.8511029058681000.1720.1710.185RANDOM11.96
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]
-0.14-0.040.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.252
r_dihedral_angle_3_deg10.638
r_dihedral_angle_4_deg9.27
r_dihedral_angle_1_deg6.167
r_scangle_it3.007
r_scbond_it1.893
r_mcangle_it1.187
r_angle_refined_deg1.16
r_angle_other_deg1.16
r_mcbond_it0.671
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.252
r_dihedral_angle_3_deg10.638
r_dihedral_angle_4_deg9.27
r_dihedral_angle_1_deg6.167
r_scangle_it3.007
r_scbond_it1.893
r_mcangle_it1.187
r_angle_refined_deg1.16
r_angle_other_deg1.16
r_mcbond_it0.671
r_chiral_restr0.083
r_gen_planes_refined0.007
r_bond_refined_d0.006
r_bond_other_d0.006
r_gen_planes_other
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_mcbond_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 Atoms3065
Nucleic Acid Atoms
Solvent Atoms451
Heterogen Atoms36

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
SHARPphasing