4WG2

P411BM3-CIS T438S I263F regioselective C-H amination catalyst


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2950.1 M Tris/HCl pH = 7, 2.0 M ammonium sulfate, 0.2 M lithium sulfate 12 mg/ml protein
Crystal Properties
Matthews coefficientSolvent content
3.9368.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 206.897α = 90
b = 206.897β = 90
c = 119.385γ = 90
Symmetry
Space GroupP 42 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2014-06-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL12-20.9795SSRLBL12-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.66401001113.870732

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 DIFFRACTIONTHROUGHOUT2.664070732379499.950.198590.196630.23502RANDOM55.59
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]
-0.3-0.30.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.947
r_dihedral_angle_4_deg19.214
r_dihedral_angle_3_deg18.915
r_dihedral_angle_1_deg6.901
r_long_range_B_refined4.87
r_long_range_B_other4.87
r_scangle_other3.159
r_mcangle_it2.944
r_mcangle_other2.944
r_scbond_it1.895
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.947
r_dihedral_angle_4_deg19.214
r_dihedral_angle_3_deg18.915
r_dihedral_angle_1_deg6.901
r_long_range_B_refined4.87
r_long_range_B_other4.87
r_scangle_other3.159
r_mcangle_it2.944
r_mcangle_other2.944
r_scbond_it1.895
r_scbond_other1.885
r_mcbond_it1.754
r_mcbond_other1.753
r_angle_refined_deg1.366
r_angle_other_deg0.745
r_chiral_restr0.089
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms10737
Nucleic Acid Atoms
Solvent Atoms66
Heterogen Atoms144

Software

Software
Software NamePurpose
REFMACrefinement