2XV2

Pseudomonas aeruginosa Azurin with mutated metal-binding loop sequence (CAAHAAM), chemically reduced, pH4.2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.22930.1M POTASSIUM THIOCYANATE, 30% PEG2000, PH 7.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
Crystal Properties
Matthews coefficientSolvent content
1.9737.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.897α = 90
b = 46.249β = 90
c = 57.834γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007

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
11.657.7499.70.0625.66.714745
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)
11.61.6897.70.2175.9

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 3FS91.636.131390275599.990.143250.140170.20039RANDOM11.911
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]
-0.040.2-0.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.782
r_dihedral_angle_3_deg13.018
r_dihedral_angle_4_deg9.509
r_dihedral_angle_1_deg8.675
r_sphericity_free8.288
r_scangle_it4.426
r_scbond_it3.342
r_sphericity_bonded3.124
r_mcangle_it2.391
r_mcbond_it1.925
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.782
r_dihedral_angle_3_deg13.018
r_dihedral_angle_4_deg9.509
r_dihedral_angle_1_deg8.675
r_sphericity_free8.288
r_scangle_it4.426
r_scbond_it3.342
r_sphericity_bonded3.124
r_mcangle_it2.391
r_mcbond_it1.925
r_angle_refined_deg1.679
r_rigid_bond_restr1.658
r_angle_other_deg0.846
r_mcbond_other0.635
r_symmetry_vdw_other0.247
r_nbd_refined0.224
r_nbd_other0.192
r_nbtor_refined0.179
r_xyhbond_nbd_refined0.17
r_symmetry_hbond_refined0.167
r_symmetry_vdw_refined0.153
r_chiral_restr0.109
r_nbtor_other0.086
r_bond_refined_d0.017
r_gen_planes_refined0.007
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_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms927
Nucleic Acid Atoms
Solvent Atoms194
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling