3NE3

Mycobacterium tuberculosis Acyl Carrier Protein Synthase Apo structure


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION5.6% PEG 4K, 0.07 M sodium acetate pH 4.6 to 5.5, 30% glycerol, EVAPORATION
Crystal Properties
Matthews coefficientSolvent content
2.6653.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.933α = 90
b = 67.933β = 90
c = 83.982γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC QUANTUM 42000-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-ID-B0.97APS14-ID-B

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
11.948.191000.035410843

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 DIFFRACTIONTHROUGHOUT1.948.19108435441000.2490.2480.274RANDOM43.75
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]
0.30.150.3-0.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg9.226
r_scangle_it6.662
r_scbond_it4.218
r_mcangle_it3.424
r_angle_refined_deg2.649
r_mcbond_it1.954
r_angle_other_deg1.617
r_chiral_restr0.364
r_symmetry_vdw_other0.274
r_nbd_other0.264
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg9.226
r_scangle_it6.662
r_scbond_it4.218
r_mcangle_it3.424
r_angle_refined_deg2.649
r_mcbond_it1.954
r_angle_other_deg1.617
r_chiral_restr0.364
r_symmetry_vdw_other0.274
r_nbd_other0.264
r_nbd_refined0.248
r_symmetry_vdw_refined0.226
r_nbtor_other0.109
r_xyhbond_nbd_refined0.103
r_symmetry_hbond_refined0.06
r_bond_refined_d0.036
r_gen_planes_refined0.012
r_gen_planes_other0.009
r_bond_other_d0.003
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms979
Nucleic Acid Atoms
Solvent Atoms23
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
CNSrefinement
ADSCdata collection
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing