2JFL

CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (DIPHOSPHORYLATED FORM) BOUND TO 5- AMINO-3-((4-(AMINOSULFONYL)PHENYL)AMINO)-N-(2,6- DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.518% PEG3350,10% ETHYLENE GLYCOL, 0.15 KSCN, 0.1M BISTRIS PROPANE PH6.5, pH 6.50
Crystal Properties
Matthews coefficientSolvent content
3.5365.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 101.368α = 90
b = 101.368β = 90
c = 177.238γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2006-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
12.24999.50.09135.92796949.9
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)
12.22.3297.30.7124.1

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2J512.25026523137799.40.2050.2030.242RANDOM43.55
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]
0.060.030.06-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.641
r_dihedral_angle_4_deg20.231
r_dihedral_angle_3_deg13.239
r_dihedral_angle_1_deg6.18
r_scangle_it2.481
r_scbond_it1.594
r_angle_refined_deg1.548
r_angle_other_deg1.156
r_mcangle_it0.958
r_mcbond_it0.529
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.641
r_dihedral_angle_4_deg20.231
r_dihedral_angle_3_deg13.239
r_dihedral_angle_1_deg6.18
r_scangle_it2.481
r_scbond_it1.594
r_angle_refined_deg1.548
r_angle_other_deg1.156
r_mcangle_it0.958
r_mcbond_it0.529
r_symmetry_vdw_other0.296
r_symmetry_vdw_refined0.267
r_nbd_refined0.195
r_nbd_other0.192
r_symmetry_hbond_refined0.178
r_nbtor_refined0.169
r_xyhbond_nbd_refined0.138
r_nbtor_other0.093
r_chiral_restr0.081
r_bond_refined_d0.012
r_gen_planes_other0.008
r_gen_planes_refined0.006
r_bond_other_d0.003
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2274
Nucleic Acid Atoms
Solvent Atoms146
Heterogen Atoms52

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling