4ANO

Crystal Structure Geobacillus thermodenitrificans EssB cytoplasmic fragment


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.50.1 M TRI-SODIUM CITRATE PH5.5, 20% PEG3000, 0.25MM TRIS(2-CARBOXYETHYL)PHOSPHINE HYDROCHLORIDE
Crystal Properties
Matthews coefficientSolvent content
1.5914

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.622α = 90
b = 74.622β = 90
c = 83.545γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293CCDADSC QUANTUM 315rMIRRORS2010-02-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
11.744.611000.0524.49.626751
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)
11.71.791000.464.37.1

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 DIFFRACTIONSADTHROUGHOUTNONE1.744.6125242133699.950.207770.20540.25262RANDOM34.43
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]
0.010.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.426
r_dihedral_angle_4_deg20.497
r_dihedral_angle_3_deg17.53
r_dihedral_angle_1_deg6.252
r_scangle_it5.042
r_scbond_it3.334
r_mcangle_it2.279
r_angle_refined_deg2.009
r_mcbond_it1.416
r_chiral_restr0.143
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.426
r_dihedral_angle_4_deg20.497
r_dihedral_angle_3_deg17.53
r_dihedral_angle_1_deg6.252
r_scangle_it5.042
r_scbond_it3.334
r_mcangle_it2.279
r_angle_refined_deg2.009
r_mcbond_it1.416
r_chiral_restr0.143
r_bond_refined_d0.023
r_gen_planes_refined0.011
r_bond_other_d
r_angle_other_deg
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 Atoms1710
Nucleic Acid Atoms
Solvent Atoms253
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing