1V0B

Crystal structure of the t198a mutant of pfpk5


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.4pH 7.40
Crystal Properties
Matthews coefficientSolvent content
2.6152.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.29α = 90
b = 94.653β = 99.19
c = 133.229γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.2SRSPX14.2

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
12.227970.0982.333495

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.2129.131806167996.80.2260.2230.275RANDOM32.99
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]
3.58-0.66-1.39-2.4
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it4.376
r_angle_other_deg3.553
r_dihedral_angle_1_deg3.261
r_scbond_it2.66
r_mcangle_it1.992
r_angle_refined_deg1.41
r_mcbond_it1.088
r_symmetry_vdw_refined0.727
r_symmetry_vdw_other0.573
r_symmetry_hbond_refined0.572
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it4.376
r_angle_other_deg3.553
r_dihedral_angle_1_deg3.261
r_scbond_it2.66
r_mcangle_it1.992
r_angle_refined_deg1.41
r_mcbond_it1.088
r_symmetry_vdw_refined0.727
r_symmetry_vdw_other0.573
r_symmetry_hbond_refined0.572
r_nbd_other0.29
r_nbd_refined0.25
r_xyhbond_nbd_refined0.233
r_nbtor_other0.108
r_chiral_restr0.085
r_bond_refined_d0.016
r_gen_planes_other0.007
r_gen_planes_refined0.006
r_bond_other_d
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms4414
Nucleic Acid Atoms
Solvent Atoms314
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement