4CLK

Crystal structure of human soluble Adenylyl Cyclase in complex with alpha,beta-methyleneadenosine-5'-triphosphate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4CLFPDB ENTRY 4CLF

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14100 MM PHOSPHATE/CITRATE PH 4.2, 200 MM NACL, 24 % (W/V) PEG 8000
Crystal Properties
Matthews coefficientSolvent content
2.7555

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.25α = 90
b = 100.25β = 90
c = 97.45γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDCOLLIMATOR2012-11-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.1BESSY14.1

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
12.248.771000.1510.65.828304-3
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)
12.22.251001.061.75.9

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 4CLF2.286.8226864144099.90.179050.176050.23664RANDOM35.024
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]
0.130.070.13-0.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.743
r_dihedral_angle_4_deg15.846
r_dihedral_angle_3_deg15.552
r_dihedral_angle_1_deg6.552
r_mcangle_it4.117
r_scbond_it3.117
r_mcbond_it2.626
r_mcbond_other2.616
r_angle_refined_deg1.758
r_angle_other_deg0.866
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.743
r_dihedral_angle_4_deg15.846
r_dihedral_angle_3_deg15.552
r_dihedral_angle_1_deg6.552
r_mcangle_it4.117
r_scbond_it3.117
r_mcbond_it2.626
r_mcbond_other2.616
r_angle_refined_deg1.758
r_angle_other_deg0.866
r_chiral_restr0.105
r_bond_refined_d0.015
r_gen_planes_refined0.008
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms3641
Nucleic Acid Atoms
Solvent Atoms168
Heterogen Atoms53

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing