2OFB

Crystal structure of AVR4 (R112L/C122S)-BNA complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.52931.5-1.9M NaFormate, 0.1M Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.9658.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.904α = 90
b = 77.904β = 90
c = 110.326γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4optical hutch2005-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.164095.10.056375.614204911
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.161.293.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.1640106035559095.060.1790.177390.176850.18747RANDOM14.186
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]
-0.26-0.260.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.846
r_sphericity_free3.107
r_scangle_it3.09
r_scbond_it2.063
r_sphericity_bonded2.013
r_mcangle_it1.637
r_angle_refined_deg1.436
r_rigid_bond_restr1.131
r_mcbond_it0.962
r_angle_other_deg0.869
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.846
r_sphericity_free3.107
r_scangle_it3.09
r_scbond_it2.063
r_sphericity_bonded2.013
r_mcangle_it1.637
r_angle_refined_deg1.436
r_rigid_bond_restr1.131
r_mcbond_it0.962
r_angle_other_deg0.869
r_chiral_restr0.427
r_nbd_refined0.337
r_xyhbond_nbd_refined0.326
r_nbd_other0.261
r_symmetry_vdw_other0.239
r_symmetry_vdw_refined0.143
r_nbtor_other0.085
r_symmetry_hbond_refined0.083
r_bond_refined_d0.011
r_gen_planes_refined0.006
r_gen_planes_other0.005
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1881
Nucleic Acid Atoms
Solvent Atoms133
Heterogen Atoms74

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing