5UW5

PCY1 H695A Variant in Complex with Follower Peptide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.528216 % PEG 8,000, 50 mM calcium acetate, 0.1 M sodium cacodylate, 8 mg/mL protein, Protein was preincubated with 1 mM presegetalin A1 [14-32]
Crystal Properties
Matthews coefficientSolvent content
2.1542.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.02α = 87.49
b = 85.614β = 78.51
c = 137.87γ = 89.44
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2014-02-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.97857APS21-ID-G

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.9444.998.80.127113.961150
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.942.9598.90.5062.83.9

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 DIFFRACTIONTHROUGHOUT2.9444.958051309498.760.188430.186330.22742RANDOM32.908
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]
1.330.6610.090.13-0.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.004
r_dihedral_angle_4_deg16.734
r_dihedral_angle_3_deg15.904
r_dihedral_angle_1_deg6.237
r_long_range_B_refined5.712
r_long_range_B_other5.712
r_scangle_other3.617
r_mcangle_it3.519
r_mcangle_other3.519
r_scbond_it2.095
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.004
r_dihedral_angle_4_deg16.734
r_dihedral_angle_3_deg15.904
r_dihedral_angle_1_deg6.237
r_long_range_B_refined5.712
r_long_range_B_other5.712
r_scangle_other3.617
r_mcangle_it3.519
r_mcangle_other3.519
r_scbond_it2.095
r_scbond_other2.095
r_mcbond_it2.079
r_mcbond_other2.079
r_angle_refined_deg1.407
r_angle_other_deg1.132
r_chiral_restr0.084
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.005
r_gen_planes_other0.004
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms22634
Nucleic Acid Atoms
Solvent Atoms64
Heterogen Atoms26

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
autoPROCdata scaling
PHASERphasing