2JFM

CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (UNLIGANDED FORM)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.520% PEG3350,10% ETHYLENE GLYCOL, 0.2 KSCN, 0.1M BISTRIS PROPANE PH7.5, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
3.5365.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 102.073α = 90
b = 102.073β = 90
c = 176.993γ = 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
12.85511000.0812.54.41339897
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)
12.8531000.7624.5

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 DIFFRACTIONOTHERTHROUGHOUT2.85301265468099.90.2320.230.271RANDOM67.61
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]
2.651.322.65-3.97
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.144
r_dihedral_angle_4_deg20.996
r_dihedral_angle_3_deg15.8
r_dihedral_angle_1_deg6.527
r_scangle_it1.725
r_angle_refined_deg1.375
r_angle_other_deg1.291
r_mcangle_it1.122
r_scbond_it1.086
r_mcbond_it0.624
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.144
r_dihedral_angle_4_deg20.996
r_dihedral_angle_3_deg15.8
r_dihedral_angle_1_deg6.527
r_scangle_it1.725
r_angle_refined_deg1.375
r_angle_other_deg1.291
r_mcangle_it1.122
r_scbond_it1.086
r_mcbond_it0.624
r_symmetry_vdw_refined0.272
r_symmetry_vdw_other0.268
r_nbd_refined0.228
r_nbd_other0.191
r_nbtor_refined0.186
r_xyhbond_nbd_refined0.151
r_symmetry_hbond_refined0.096
r_nbtor_other0.093
r_chiral_restr0.071
r_bond_refined_d0.013
r_bond_other_d0.004
r_gen_planes_refined0.004
r_gen_planes_other0.001
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 Atoms2226
Nucleic Acid Atoms
Solvent Atoms9
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling