1XB8

Zn substituted form of D62C/K74C double mutant of Pseudomonas Aeruginosa Azurin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52930.2 M Ammonium Sulfate, 0.1 M Cacodylate, 30% PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Crystal Properties
Matthews coefficientSolvent content
2.5551.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.14α = 90
b = 50.038β = 119.51
c = 57.722γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDOXFORD ONYX CCDOsmic mirror2004-01-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SEALED TUBEOXFORD DIFFRACTION ENHANCE ULTRA1.5418

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
1250.2599.80.07217.24.041876618766-3.720.44295
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)
122.1599.40.253.064.033302

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 REPLACEMENTTHROUGHOUT1AZU250.25181451814596399.730.194280.194280.192080.23562RANDOM16.846
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]
-0.41-0.160.91-0.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.708
r_dihedral_angle_3_deg16.632
r_dihedral_angle_1_deg6.991
r_dihedral_angle_4_deg3.309
r_scangle_it2.881
r_scbond_it2.045
r_angle_refined_deg1.611
r_mcangle_it1.228
r_mcbond_it1.045
r_angle_other_deg0.863
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.708
r_dihedral_angle_3_deg16.632
r_dihedral_angle_1_deg6.991
r_dihedral_angle_4_deg3.309
r_scangle_it2.881
r_scbond_it2.045
r_angle_refined_deg1.611
r_mcangle_it1.228
r_mcbond_it1.045
r_angle_other_deg0.863
r_symmetry_hbond_refined0.235
r_nbd_refined0.201
r_mcbond_other0.194
r_nbd_other0.19
r_nbtor_refined0.179
r_symmetry_vdw_other0.176
r_xyhbond_nbd_refined0.161
r_symmetry_vdw_refined0.127
r_chiral_restr0.108
r_nbtor_other0.091
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1913
Nucleic Acid Atoms
Solvent Atoms180
Heterogen Atoms2

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing
REFMACrefinement
CCP4data scaling