3E35

Actinobacteria-specific protein of unknown function, SCO1997


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2900.1M MES pH 6.5, 0.55M Magnesium formate, 1.5% Glycerol, 0.25% N-octyl-beta-D-glucoside, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.8556.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 135.083α = 90
b = 135.083β = 90
c = 135.083γ = 90
Symmetry
Space GroupI 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315Pt-coated toroidal Si mirror for horizontal and vertical focusing followed by double flat Si crystal monochromator2007-11-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X251.10000NSLSX25

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
121001000.08437.9822.1277632776335.9
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)
122.071000.8954.622.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.295.352548219088101095.770.177470.174580.23401RANDOM34.305
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
r_dihedral_angle_2_deg36.767
r_dihedral_angle_4_deg20.134
r_dihedral_angle_3_deg16.586
r_dihedral_angle_1_deg14.985
r_scangle_it5.895
r_scbond_it3.987
r_angle_refined_deg2.422
r_mcangle_it2.119
r_mcbond_it1.3
r_symmetry_vdw_refined0.345
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.767
r_dihedral_angle_4_deg20.134
r_dihedral_angle_3_deg16.586
r_dihedral_angle_1_deg14.985
r_scangle_it5.895
r_scbond_it3.987
r_angle_refined_deg2.422
r_mcangle_it2.119
r_mcbond_it1.3
r_symmetry_vdw_refined0.345
r_nbtor_refined0.306
r_nbd_refined0.212
r_chiral_restr0.21
r_xyhbond_nbd_refined0.14
r_symmetry_hbond_refined0.116
r_bond_refined_d0.03
r_metal_ion_refined0.015
r_gen_planes_refined0.013
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_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 Atoms2086
Nucleic Acid Atoms
Solvent Atoms230
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
CBASSdata collection
HKL-2000data reduction
HKL-2000data scaling
CNSphasing