5LWM

Crystal structure of JAK3 in complex with Compound 4 (FM381)


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
2.0138.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.029α = 90
b = 62.45β = 92.88
c = 51.27γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2016-01-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.97949DiamondI02

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
11.5539.699.70.0730.99811.35.93835721.3
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)
11.551.6399.40.7220.7732.75.6

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 REPLACEMENTTHROUGHOUT1.5539.636379193099.540.165570.163410.20443RANDOM28.241
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]
-1.570.32-0.782.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.327
r_dihedral_angle_4_deg16.618
r_dihedral_angle_3_deg12.992
r_long_range_B_refined6.408
r_long_range_B_other6.407
r_dihedral_angle_1_deg6.007
r_scangle_other3.043
r_mcangle_it2.328
r_mcangle_other2.328
r_scbond_it1.925
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.327
r_dihedral_angle_4_deg16.618
r_dihedral_angle_3_deg12.992
r_long_range_B_refined6.408
r_long_range_B_other6.407
r_dihedral_angle_1_deg6.007
r_scangle_other3.043
r_mcangle_it2.328
r_mcangle_other2.328
r_scbond_it1.925
r_scbond_other1.916
r_angle_refined_deg1.622
r_mcbond_it1.378
r_mcbond_other1.376
r_angle_other_deg0.956
r_chiral_restr0.108
r_bond_refined_d0.016
r_gen_planes_refined0.011
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 Atoms2312
Nucleic Acid Atoms
Solvent Atoms213
Heterogen Atoms66

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing