1Y10

Mycobacterial adenylyl cyclase Rv1264, holoenzyme, inhibited state


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.5PEG400, calcium acetate, sodium acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.140.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.936α = 90
b = 146.83β = 105.26
c = 84.849γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-09-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.9393ESRFID14-4

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
12.330980.09212.96.16478763500-4-441
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)
12.32.3384.10.2931.821802

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTRv1264 RESIDUES 1-207 (to be deposited)2.3156131460069319197.970.192870.192870.190230.2423RANDOM46.756
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]
-0.53-1.440.15-0.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.451
r_dihedral_angle_3_deg17.665
r_dihedral_angle_4_deg16.549
r_dihedral_angle_1_deg6.018
r_scangle_it4.331
r_scbond_it2.746
r_mcangle_it1.641
r_angle_other_deg1.469
r_angle_refined_deg1.222
r_mcbond_it1.115
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.451
r_dihedral_angle_3_deg17.665
r_dihedral_angle_4_deg16.549
r_dihedral_angle_1_deg6.018
r_scangle_it4.331
r_scbond_it2.746
r_mcangle_it1.641
r_angle_other_deg1.469
r_angle_refined_deg1.222
r_mcbond_it1.115
r_symmetry_vdw_other0.267
r_mcbond_other0.238
r_nbd_other0.204
r_nbd_refined0.19
r_nbtor_refined0.163
r_symmetry_vdw_refined0.157
r_xyhbond_nbd_refined0.132
r_metal_ion_refined0.111
r_symmetry_hbond_refined0.096
r_nbtor_other0.08
r_chiral_restr0.076
r_xyhbond_nbd_other0.046
r_bond_refined_d0.013
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10803
Nucleic Acid Atoms
Solvent Atoms522
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing