3Q4H

Crystal structure of the Mycobacterium smegmatis EsxGH complex (MSMEG_0620-MSMEG_0621)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293460mM K-Na-Tartrate, 35% Glycerol, 95mM HEPES, pH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.652.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 105.598α = 90
b = 105.598β = 90
c = 71.328γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152010-10-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-E0.97917APS24-ID-E

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
12.78098.90.09983.71241646063-3
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)
12.72.899.40.4822.63.71231

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 DIFFRACTIONSADTHROUGHOUT2.7801177963698.990.210220.207370.2679RANDOM39.436
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]
1.790.891.79-2.68
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.683
r_dihedral_angle_3_deg14.61
r_dihedral_angle_4_deg13.258
r_dihedral_angle_1_deg4.863
r_scangle_it2.523
r_scbond_it1.681
r_mcangle_it0.894
r_angle_refined_deg0.874
r_angle_other_deg0.822
r_mcbond_it0.449
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.683
r_dihedral_angle_3_deg14.61
r_dihedral_angle_4_deg13.258
r_dihedral_angle_1_deg4.863
r_scangle_it2.523
r_scbond_it1.681
r_mcangle_it0.894
r_angle_refined_deg0.874
r_angle_other_deg0.822
r_mcbond_it0.449
r_mcbond_other0.052
r_chiral_restr0.047
r_bond_refined_d0.008
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2447
Nucleic Acid Atoms
Solvent Atoms33
Heterogen Atoms

Software

Software
Software NamePurpose
ADSCdata collection
SHELXmodel building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SHELXphasing