2V27

Structure of the cold active phenylalanine hydroxylase from Colwellia psychrerythraea 34H


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1LTVPDB ENTRY 1LTV

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.51.6-1.8 M AMMONIUM SULFATE, 100 MM NACL, 20 MM NAHEPESPH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.549

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.28α = 90
b = 86.02β = 97.01
c = 87.57γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.64599.60.0712.74.29415112.65
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)
11.51.5887.50.462.74.1

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 1LTV1.52089373471299.70.1640.1620.195RANDOM16.41
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]
0.710.34-0.37-0.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.126
r_dihedral_angle_4_deg17.792
r_dihedral_angle_3_deg12.74
r_dihedral_angle_1_deg5.974
r_scangle_it3.785
r_scbond_it2.622
r_mcangle_it1.77
r_angle_refined_deg1.675
r_mcbond_it1.151
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.126
r_dihedral_angle_4_deg17.792
r_dihedral_angle_3_deg12.74
r_dihedral_angle_1_deg5.974
r_scangle_it3.785
r_scbond_it2.622
r_mcangle_it1.77
r_angle_refined_deg1.675
r_mcbond_it1.151
r_nbtor_refined0.309
r_nbd_refined0.237
r_xyhbond_nbd_refined0.182
r_symmetry_vdw_refined0.173
r_symmetry_hbond_refined0.147
r_chiral_restr0.115
r_bond_refined_d0.019
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_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4362
Nucleic Acid Atoms
Solvent Atoms768
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing