1XB6

The K24R mutant of Pseudomonas Aeruginosa Azurin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.529320-23% PEG 3350, 0.25M MgCl2, 0.1M Sodium Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1141.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.18α = 90
b = 65.02β = 90
c = 88.04γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-06-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I7110.9960MAX III711

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
11.851.9994.70.03832.982160421395-317.7
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)
1.81.89710.08317.172043

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUT1AZU1.82351.99220500110299.210.14180.14180.139420.187RANDOM10.78
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]
-0.91.69-0.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.244
r_dihedral_angle_4_deg23.374
r_dihedral_angle_3_deg12.022
r_dihedral_angle_1_deg6.719
r_scangle_it3.454
r_scbond_it2.555
r_angle_refined_deg1.441
r_mcangle_it1.311
r_mcbond_it1.136
r_angle_other_deg0.796
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.244
r_dihedral_angle_4_deg23.374
r_dihedral_angle_3_deg12.022
r_dihedral_angle_1_deg6.719
r_scangle_it3.454
r_scbond_it2.555
r_angle_refined_deg1.441
r_mcangle_it1.311
r_mcbond_it1.136
r_angle_other_deg0.796
r_mcbond_other0.249
r_nbd_refined0.207
r_symmetry_hbond_refined0.197
r_nbd_other0.182
r_nbtor_refined0.172
r_symmetry_vdw_other0.164
r_xyhbond_nbd_refined0.147
r_symmetry_vdw_refined0.139
r_nbtor_other0.088
r_chiral_restr0.086
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_gen_planes_other0.003
r_bond_other_d0.001
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 Atoms1986
Nucleic Acid Atoms
Solvent Atoms307
Heterogen Atoms2

Software

Software
Software NamePurpose
MAR345data collection
XDSdata reduction
AMoREphasing
REFMACrefinement
XDSdata scaling