1SQQ

Crystal Structure Analysis of Bovine Bc1 with Methoxy Acrylate Stilbene (MOAS)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.227720mM ammonium acetate, 20% glycerol, 12% PEG4000, 0.5M KCl, 0.1% diheptanoyl-phosphatidylcholine , pH 7.2, VAPOR DIFFUSION, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.6666.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 153.677α = 90
b = 153.677β = 90
c = 598.824γ = 90
Symmetry
Space GroupI 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4mirrors2001-01-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X9B1.736NSLSX9B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
135067802-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
133.0890.2

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1QCR3506780267802211396.840.23020.228150.29485RANDOM27.643
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]
2.012.01-4.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg21.105
r_scangle_it7.512
r_scbond_it5.099
r_mcangle_it2.406
r_angle_refined_deg1.851
r_mcbond_it0.508
r_symmetry_hbond_refined0.198
r_nbd_refined0.181
r_chiral_restr0.169
r_xyhbond_nbd_refined0.142
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg21.105
r_scangle_it7.512
r_scbond_it5.099
r_mcangle_it2.406
r_angle_refined_deg1.851
r_mcbond_it0.508
r_symmetry_hbond_refined0.198
r_nbd_refined0.181
r_chiral_restr0.169
r_xyhbond_nbd_refined0.142
r_symmetry_vdw_refined0.138
r_bond_refined_d0.023
r_gen_planes_refined0.019
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms16527
Nucleic Acid Atoms
Solvent Atoms182
Heterogen Atoms178

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing