3CKQ

Crystal Structure of a Mycobacterial Protein


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72931 M Ammonium sulphate, 0.1 M HEPES pH 7.0, 20 mM Manganese chloride, 1 mM Sodium thiosulphate, 100 mM uridine-5 -diphosphate-glucose, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.8256.36

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.025α = 90
b = 87.025β = 90
c = 103.687γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2006-07-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R1.0053

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
1340.130.04375100137931
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
130.671

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONRigid body refinementTHROUGHOUT340.13793138398.610.225060.223810.25353RANDOM21.262
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]
0.540.54-1.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.572
r_dihedral_angle_3_deg13.734
r_dihedral_angle_4_deg12.704
r_dihedral_angle_1_deg3.824
r_angle_refined_deg0.923
r_scangle_it0.467
r_nbtor_refined0.298
r_mcangle_it0.292
r_scbond_it0.257
r_symmetry_hbond_refined0.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.572
r_dihedral_angle_3_deg13.734
r_dihedral_angle_4_deg12.704
r_dihedral_angle_1_deg3.824
r_angle_refined_deg0.923
r_scangle_it0.467
r_nbtor_refined0.298
r_mcangle_it0.292
r_scbond_it0.257
r_symmetry_hbond_refined0.19
r_nbd_refined0.169
r_symmetry_vdw_refined0.163
r_mcbond_it0.16
r_xyhbond_nbd_refined0.097
r_chiral_restr0.056
r_bond_refined_d0.006
r_gen_planes_refined0.002
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_refined
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 Atoms2238
Nucleic Acid Atoms
Solvent Atoms4
Heterogen Atoms42

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling