1Z1S

Crystal Structure of Putative Isomerase PA3332 from Pseudomonas aeruginosa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.4295BIS-TRIS, Magnesium acetate, PEG3350, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.2545.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.713α = 90
b = 54.713β = 90
c = 92.121γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315mirrors2005-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.9793APS19-ID

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
11.4947.495.70.0661016.12628025574
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)
1.491.5466.40.3852.17.21721

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 DIFFRACTIONSADTHROUGHOUT1.4947.42260722607251694.10.171520.171520.167780.20492RANDOM23.987
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]
0.670.340.67-1.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.959
r_dihedral_angle_4_deg21.782
r_dihedral_angle_3_deg13.688
r_dihedral_angle_1_deg6.675
r_scangle_it3.121
r_scbond_it2.141
r_angle_refined_deg1.423
r_mcangle_it1.319
r_mcbond_it0.798
r_symmetry_vdw_refined0.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.959
r_dihedral_angle_4_deg21.782
r_dihedral_angle_3_deg13.688
r_dihedral_angle_1_deg6.675
r_scangle_it3.121
r_scbond_it2.141
r_angle_refined_deg1.423
r_mcangle_it1.319
r_mcbond_it0.798
r_symmetry_vdw_refined0.26
r_nbd_refined0.222
r_symmetry_hbond_refined0.191
r_xyhbond_nbd_refined0.167
r_chiral_restr0.099
r_metal_ion_refined0.087
r_bond_refined_d0.011
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1216
Nucleic Acid Atoms
Solvent Atoms213
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
SBC-Collectdata collection
HKL-2000data scaling
HKL-3000phasing