3FSA

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


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
1.9938.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.135α = 90
b = 46.314β = 90
c = 58.096γ = 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
10.9846.397.80.05627.910.761635616355.5
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)
10.981.0385.90.1428.65.37766

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONDirect methodTHROUGHOUT0.9833.025843558435309697.920.12070.12070.119960.13453RANDOM6.31
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
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.504
r_dihedral_angle_4_deg13.97
r_dihedral_angle_3_deg10.775
r_sphericity_free8.916
r_dihedral_angle_1_deg6.72
r_sphericity_bonded4.526
r_scangle_it4.176
r_scbond_it3.264
r_mcangle_it2.745
r_mcbond_it2.178
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.504
r_dihedral_angle_4_deg13.97
r_dihedral_angle_3_deg10.775
r_sphericity_free8.916
r_dihedral_angle_1_deg6.72
r_sphericity_bonded4.526
r_scangle_it4.176
r_scbond_it3.264
r_mcangle_it2.745
r_mcbond_it2.178
r_angle_refined_deg1.825
r_rigid_bond_restr1.359
r_angle_other_deg0.988
r_mcbond_other0.799
r_symmetry_hbond_refined0.271
r_symmetry_vdw_other0.214
r_nbd_refined0.209
r_xyhbond_nbd_refined0.204
r_nbd_other0.199
r_nbtor_refined0.177
r_symmetry_vdw_refined0.132
r_chiral_restr0.12
r_nbtor_other0.093
r_bond_refined_d0.018
r_metal_ion_refined0.012
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.002
r_xyhbond_nbd_other
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 Atoms907
Nucleic Acid Atoms
Solvent Atoms214
Heterogen Atoms1

Software

Software
Software NamePurpose
ADSCdata collection
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling