2VLG

KinA PAS-A domain, homodimer


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.529320 DEGREES CELSIUS, HANGING-DROP VAPOR DIFFUSION: 1 MICROLITER KINA (7 MG/ML IN 25 MM TRIS, PH 8, 100 MM NACL PLUS 1 MICROLITER WELL SOLUTION (13 TO 15% (W/V) PEG 10,000, 0.1 M AMMONIUM ACETATE, 0.1 M BIS-TRIS, PH 5.5); CRYSTALS APPEARED AFTER ABOUT ONE DAY AND GREW TO A FINAL SIZE OF ABOUT 80 X 80 X 100 MICROMETERS WITHIN FOUR DAYS; CRYO-PROTECTION: STEPWISE TRANSFER INTO WELL SOLUTION SUPPLEMENTED WITH UP TO 25% (V/V) GLYCEROL.
Crystal Properties
Matthews coefficientSolvent content
2.142.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.568α = 90
b = 55.516β = 109.01
c = 78.879γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-04-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-IDAPS19-ID

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
11.7144.75880.0424.92.942220-324.8
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)
11.711.74560.421.92.4

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 DIFFRACTIONSADTHROUGHOUTNONE1.74440811149987.90.20.1980.243RANDOM29.2
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]
-1.51-0.072.99-1.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.568
r_dihedral_angle_3_deg13.795
r_dihedral_angle_4_deg13.49
r_dihedral_angle_1_deg6.719
r_scangle_it3.732
r_scbond_it2.527
r_mcangle_it1.834
r_angle_refined_deg1.761
r_mcbond_it1.222
r_nbtor_refined0.319
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.568
r_dihedral_angle_3_deg13.795
r_dihedral_angle_4_deg13.49
r_dihedral_angle_1_deg6.719
r_scangle_it3.732
r_scbond_it2.527
r_mcangle_it1.834
r_angle_refined_deg1.761
r_mcbond_it1.222
r_nbtor_refined0.319
r_nbd_refined0.219
r_symmetry_vdw_refined0.201
r_symmetry_hbond_refined0.197
r_xyhbond_nbd_refined0.167
r_chiral_restr0.124
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms3207
Nucleic Acid Atoms
Solvent Atoms301
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
SHELXphasing
MLPHAREphasing
DMphasing