1PSZ

PNEUMOCOCCAL SURFACE ANTIGEN PSAA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5CRYSTALS WERE GROWN BY MICRO OR MACROSEEDING IN HANGING DROPS. PROTEIN CONCENTRATION 18 MG/ML. PRECIPITANT 3.0 M K2HPO4/NAH2PO4 (PH 7.5) 0.1 M MES ( PH 6.5) 0.1 M GUHCL AT 18 DEGREES.
Crystal Properties
Matthews coefficientSolvent content
2.0540

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.024α = 90
b = 66.517β = 90
c = 69.838γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray108IMAGE PLATERIGAKU RAXIS IVMIRRORS1997-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEMACSCIENCE M18X

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
122099.50.1112.43.719354
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)
22.05990.393.43.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUT281902997999.980.1780.236RANDOM17.3
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor21.5
p_staggered_tor18.8
p_planar_tor3.8
p_scangle_it2.505
p_mcangle_it1.944
p_scbond_it1.601
p_mcbond_it1.26
p_multtor_nbd0.253
p_singtor_nbd0.179
p_xyhbond_nbd0.126
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor21.5
p_staggered_tor18.8
p_planar_tor3.8
p_scangle_it2.505
p_mcangle_it1.944
p_scbond_it1.601
p_mcbond_it1.26
p_multtor_nbd0.253
p_singtor_nbd0.179
p_xyhbond_nbd0.126
p_chiral_restr0.101
p_planar_d0.029
p_angle_d0.027
p_plane_restr0.0215
p_bond_d0.009
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2276
Nucleic Acid Atoms
Solvent Atoms225
Heterogen Atoms1

Software

Software
Software NamePurpose
SHARPphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling