3FS9

Pseudomonas aeruginosa Azurin with mutated metal-binding loop sequence (CAAHAAM)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72930.1M potassium thiocyanate, 30% PEG 2000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.9637.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.774α = 90
b = 46.155β = 90
c = 58.03γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152006-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.9795ESRFID14-4

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
11.055899.50.05624.510.550521505215.9
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)
11.051.11990.2399.18.77235

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 REPLACEMENTTHROUGHOUT2FT61.0536.134774047740256299.480.121450.121450.120160.14528RANDOM6.428
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]
-0.10.37-0.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.511
r_dihedral_angle_4_deg13.134
r_dihedral_angle_3_deg11.432
r_sphericity_free9.715
r_dihedral_angle_1_deg6.986
r_sphericity_bonded4.418
r_scangle_it3.943
r_scbond_it3.129
r_mcangle_it2.648
r_mcbond_it2.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.511
r_dihedral_angle_4_deg13.134
r_dihedral_angle_3_deg11.432
r_sphericity_free9.715
r_dihedral_angle_1_deg6.986
r_sphericity_bonded4.418
r_scangle_it3.943
r_scbond_it3.129
r_mcangle_it2.648
r_mcbond_it2.17
r_angle_refined_deg1.874
r_rigid_bond_restr1.541
r_angle_other_deg1.117
r_mcbond_other0.814
r_chiral_restr0.436
r_xyhbond_nbd_other0.342
r_symmetry_hbond_refined0.286
r_xyhbond_nbd_refined0.278
r_nbd_refined0.239
r_symmetry_vdw_refined0.202
r_nbd_other0.191
r_symmetry_vdw_other0.191
r_nbtor_refined0.174
r_nbtor_other0.091
r_metal_ion_refined0.025
r_bond_refined_d0.018
r_gen_planes_refined0.01
r_gen_planes_other0.004
r_bond_other_d0.001
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms928
Nucleic Acid Atoms
Solvent Atoms258
Heterogen Atoms1

Software

Software
Software NamePurpose
ADSCdata collection
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling