1TY9

X-RAY CRYSTAL STRUCTURE OF PHZG FROM PSEUDOMONAS FLUORESCENS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP729821% PEG 4000, 0.2M ammonium sulfate, 0.1M sodium citrate, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.4449.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.28α = 90
b = 63.3β = 90
c = 132.76γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113IMAGE PLATERIGAKU RAXIS IV++MSC Blue Confocal optics2004-02-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-0071.5418

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
11.845.898.70.0659.63.74617545573
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)
1.81.8690.10.3473.33.44549

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 1T9M1.82042941229699.380.195330.192680.2461RANDOM28.84
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]
-0.260.39-0.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.083
r_dihedral_angle_4_deg16.75
r_dihedral_angle_3_deg14.85
r_dihedral_angle_1_deg7.176
r_scangle_it4.628
r_scbond_it3.061
r_mcangle_it1.941
r_angle_refined_deg1.819
r_mcbond_it1.292
r_nbtor_refined0.312
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.083
r_dihedral_angle_4_deg16.75
r_dihedral_angle_3_deg14.85
r_dihedral_angle_1_deg7.176
r_scangle_it4.628
r_scbond_it3.061
r_mcangle_it1.941
r_angle_refined_deg1.819
r_mcbond_it1.292
r_nbtor_refined0.312
r_symmetry_vdw_refined0.229
r_nbd_refined0.219
r_xyhbond_nbd_refined0.181
r_symmetry_hbond_refined0.16
r_chiral_restr0.137
r_bond_refined_d0.021
r_gen_planes_refined0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3333
Nucleic Acid Atoms
Solvent Atoms417
Heterogen Atoms82

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata reduction
d*TREKdata scaling
AMoREphasing