1W53 | pdb_00001w53

Kinase recruitment domain of the stress phosphatase RsbU


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.512% PEG 6000 100 MM MES.NAOH, PH 6.5
Crystal Properties
Matthews coefficientSolvent content
238.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.614α = 90
b = 45.303β = 90
c = 77.439γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2002-07-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.631.011000.074.144.8696451
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)
11.61.691000.163.994.08

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.628.87963849999.80.1990.1980.220.2270.24RANDOM20.68
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]
1.17-0.08-1.08
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it4.339
r_dihedral_angle_1_deg3.876
r_scbond_it2.923
r_mcangle_it2.254
r_angle_refined_deg1.604
r_mcbond_it1.533
r_angle_other_deg0.933
r_symmetry_vdw_other0.252
r_symmetry_hbond_refined0.237
r_nbd_other0.223
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it4.339
r_dihedral_angle_1_deg3.876
r_scbond_it2.923
r_mcangle_it2.254
r_angle_refined_deg1.604
r_mcbond_it1.533
r_angle_other_deg0.933
r_symmetry_vdw_other0.252
r_symmetry_hbond_refined0.237
r_nbd_other0.223
r_nbd_refined0.22
r_xyhbond_nbd_refined0.219
r_symmetry_vdw_refined0.127
r_chiral_restr0.1
r_nbtor_other0.089
r_bond_refined_d0.019
r_gen_planes_other0.015
r_gen_planes_refined0.012
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms710
Nucleic Acid Atoms
Solvent Atoms39
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SOLVEphasing