4HOP

Crystal structure of the computationally designed NNOS-Syntrophin complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.252930.1M MES, 0.2M LICL, 21.5% PEG 6000. SYNTROPHIN AT 3.6 MG/ML FINAL. NNOS AT 2.6 MG/ML FINAL. 1:1 MIX OF PROTEIN SOLUTION TO PRECIPITANT, pH 5.25, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5952.58

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.196α = 90
b = 102.503β = 118.61
c = 64.1γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77.2CCDADSC QUANTUM 315MIRROR1: PLANE PARABOLA PT AND RH-COATED INVAR STEEL, MIRROR2: TOROID (2:1 DEMAGNIFICATION) PT AND RH- COATED SI2007-06-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.1ALS8.3.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.29481000.0680.06830.5329.131327-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.292.3799.80.1710.17112.0436

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 1QAV2.2947.5728781151096.60.2260.2230.273RANDOM15.81
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]
1.311.47-0.260.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.075
r_dihedral_angle_4_deg13.53
r_dihedral_angle_3_deg11.167
r_dihedral_angle_1_deg5.62
r_scangle_it1.187
r_angle_refined_deg0.979
r_scbond_it0.792
r_angle_other_deg0.765
r_mcangle_it0.582
r_mcbond_it0.561
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.075
r_dihedral_angle_4_deg13.53
r_dihedral_angle_3_deg11.167
r_dihedral_angle_1_deg5.62
r_scangle_it1.187
r_angle_refined_deg0.979
r_scbond_it0.792
r_angle_other_deg0.765
r_mcangle_it0.582
r_mcbond_it0.561
r_symmetry_vdw_other0.207
r_nbd_other0.185
r_nbd_refined0.173
r_nbtor_refined0.16
r_symmetry_vdw_refined0.136
r_xyhbond_nbd_refined0.111
r_symmetry_hbond_refined0.101
r_nbtor_other0.077
r_chiral_restr0.054
r_mcbond_other0.048
r_xyhbond_nbd_other0.008
r_bond_refined_d0.006
r_gen_planes_refined0.002
r_bond_other_d0.001
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
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 Atoms4702
Nucleic Acid Atoms
Solvent Atoms501
Heterogen Atoms

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling