5LWN

Crystal structure of JAK3 in complex with Compound 5 (FM409)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP277.1518-25% PEG 3350, 0.1-0.2 M MgCl2 and 0.1 M MES, pH 5.5-6.1
Crystal Properties
Matthews coefficientSolvent content
2.0138.77

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.049α = 90
b = 62.57β = 92.55
c = 51.08γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2016-01-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97949DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.662.571000.0820.9989.963500622.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.691000.680.8732.26

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 REPLACEMENTTHROUGHOUT1.651.0333138183999.970.168740.166440.20931RANDOM30.243
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]
-0.670.630.66-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.618
r_dihedral_angle_4_deg15.88
r_dihedral_angle_3_deg12.393
r_long_range_B_other6.858
r_long_range_B_refined6.851
r_dihedral_angle_1_deg5.753
r_scangle_other2.743
r_mcangle_it2.431
r_mcangle_other2.431
r_scbond_it1.735
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.618
r_dihedral_angle_4_deg15.88
r_dihedral_angle_3_deg12.393
r_long_range_B_other6.858
r_long_range_B_refined6.851
r_dihedral_angle_1_deg5.753
r_scangle_other2.743
r_mcangle_it2.431
r_mcangle_other2.431
r_scbond_it1.735
r_scbond_other1.734
r_angle_refined_deg1.616
r_mcbond_it1.382
r_mcbond_other1.378
r_angle_other_deg0.971
r_chiral_restr0.107
r_bond_refined_d0.016
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms2306
Nucleic Acid Atoms
Solvent Atoms194
Heterogen Atoms100

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing