5IKI

CYP106A2 WITH SUBSTRATE ABIETIC ACID


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.2291PEG 4000 AMMONIUM ACETATE SODIUM ACETATE TRIHYDRATE
Crystal Properties
Matthews coefficientSolvent content
2.2845.99

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.91α = 72.37
b = 57.39β = 75.19
c = 84.24γ = 75.7
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2012-05-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.9393ESRFID14-4

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
12.478.9894.930.076.393.823240746.2
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)
12.42.5395.30.222.944.11

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 REPLACEMENTTHROUGHOUT1F4T2.478.7329207155694.930.20440.20120.26091RANDOM63.362
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]
9.05-1.714.86-4.53-0.51-2.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.578
r_dihedral_angle_4_deg20.877
r_dihedral_angle_3_deg17.509
r_long_range_B_refined9.622
r_long_range_B_other9.621
r_scangle_other6.892
r_mcangle_other6.511
r_mcangle_it6.51
r_dihedral_angle_1_deg6.444
r_scbond_it4.315
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.578
r_dihedral_angle_4_deg20.877
r_dihedral_angle_3_deg17.509
r_long_range_B_refined9.622
r_long_range_B_other9.621
r_scangle_other6.892
r_mcangle_other6.511
r_mcangle_it6.51
r_dihedral_angle_1_deg6.444
r_scbond_it4.315
r_scbond_other4.315
r_mcbond_it4.298
r_mcbond_other4.29
r_angle_refined_deg1.518
r_angle_other_deg1.068
r_chiral_restr0.088
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_bond_other_d0.006
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 Atoms6248
Nucleic Acid Atoms
Solvent Atoms54
Heterogen Atoms108

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
MOLREPphasing