2BIB | pdb_00002bib

Crystal structure of the complete modular teichioic acid phosphorylcholine esterase Pce (CbpE) from Streptococcus pneumoniae


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5293CRYSTALS WERE OBTAINED WITH 4 MICROL OF RESERVOIR SOLUTION (17 % PEG 10000, 0.1 M BIS TRIS PH=5.5 AND 0.1 M AMMONIUM ACETATE), 1 MICROL. OF 1.5 MM N DODECYLPHOSPHORYLCHOLINE, AND 4 MICROL. OF PROTEIN SOLUTION. AT 293 K, CRYSTALS REACHED MAXIMUM DIMENSIONS OF 0.1 X 0.3 X 0.3 MM3 IN 15 30 DAYS., pH 5.50
Crystal Properties
Matthews coefficientSolvent content
449

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 173.49α = 90
b = 58.12β = 108.29
c = 68.65γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2004-02-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A1.5418, 1.711ESRFBM30A

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
11.9227.595.50.1113.76.2443624
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)
11.922.0288.50.61.75.7

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.9227.5244361336895.40.1970.1940.20.2330.24RANDOM29.9
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]
0.01-0.02-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.608
r_scangle_it2.379
r_scbond_it1.548
r_angle_refined_deg1.225
r_mcangle_it1.002
r_mcbond_it0.545
r_symmetry_vdw_refined0.222
r_nbd_refined0.199
r_xyhbond_nbd_refined0.132
r_symmetry_hbond_refined0.123
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4440
Nucleic Acid Atoms
Solvent Atoms432
Heterogen Atoms113

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling