2ETS | pdb_00002ets

CRYSTAL STRUCTURE OF A BACTERIAL DOMAIN OF UNKNOWN FUNCTION FROM DUF1798 FAMILY (MW1337) FROM STAPHYLOCOCCUS AUREUS SUBSP. AUREUS AT 2.25 A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP, NANODROP72770.2M MgCl2, 2.5M NaCl, 0.1M Tris, pH 7.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.9958.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.473α = 90
b = 93.473β = 90
c = 101.164γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDAdjustable focusing mirrors. K-B geometry2005-08-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D0.97942APS23-ID-D

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.2529.291000.130.133.914.98245
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.252.311000.9760.9760.715.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.2529.29786338299.920.1770.1750.190.2170.21RANDOM49.769
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]
-1.34-0.67-1.342.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.348
r_dihedral_angle_3_deg16.083
r_dihedral_angle_4_deg9.441
r_scangle_it8.205
r_scbond_it6.736
r_dihedral_angle_1_deg6.07
r_mcangle_it3.196
r_mcbond_it2.202
r_angle_refined_deg1.357
r_angle_other_deg0.804
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms949
Nucleic Acid Atoms
Solvent Atoms55
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
PDB_EXTRACTdata extraction
MOSFLMdata reduction
CCP4data scaling
SHELXDphasing
autoSHARPphasing