3FQY

Azurin C112D


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP729825% PEG 4000, 0.1M sodium acetate pH 5.6, 0.1 M tris pH 8, 0.1 M lithium nitrate, 0.01 M copper(II) sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.2845.98

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.93α = 90
b = 55.08β = 90
c = 94.44γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2008-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54

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
11.819.8492.880.043.511126111261
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)
1.81.974.340.31

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 REPLACEMENTTHROUGHOUTPDB entry 1AG01.919.849441944149295.720.18910.18910.186260.24369RANDOM27.344
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]
-0.020.02-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.705
r_dihedral_angle_3_deg16.653
r_dihedral_angle_4_deg15.407
r_dihedral_angle_1_deg6.681
r_scangle_it6.192
r_scbond_it4.113
r_mcangle_it2.506
r_angle_refined_deg2.086
r_mcbond_it1.883
r_symmetry_hbond_refined0.446
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.705
r_dihedral_angle_3_deg16.653
r_dihedral_angle_4_deg15.407
r_dihedral_angle_1_deg6.681
r_scangle_it6.192
r_scbond_it4.113
r_mcangle_it2.506
r_angle_refined_deg2.086
r_mcbond_it1.883
r_symmetry_hbond_refined0.446
r_symmetry_vdw_refined0.308
r_nbtor_refined0.307
r_nbd_refined0.247
r_xyhbond_nbd_refined0.196
r_chiral_restr0.156
r_metal_ion_refined0.063
r_bond_refined_d0.025
r_gen_planes_refined0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
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 Atoms975
Nucleic Acid Atoms
Solvent Atoms93
Heterogen Atoms10

Software

Software
Software NamePurpose
CrystalCleardata collection
MOLREPphasing
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling