1UNR

Crystal structure of the PH domain of PKB alpha in complex with a sulfate molecule


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1H10PDB ENTRY 1H10

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.1 M TRIS (8.5) 0.2 M AMMONIUM SULFATE, pH 8.50
Crystal Properties
Matthews coefficientSolvent content
1.4430

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.727α = 90
b = 33.963β = 119.85
c = 42.275γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002002-01-15MSINGLE 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
11.251596.20.07321.54.327697
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)
11.251.2974.60.3942.72.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUTPDB ENTRY 1H101.252026794902930.17140.1730.226RANDOM
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]
Coordinate Error
Structure Solution MethodRefinement High ResolutionRefinement Low Resolution
6767.7995.24
RMS Deviations
KeyRefinement Restraint Deviation
s_approx_iso_adps0.087
s_similar_adp_cmpnt0.062
s_non_zero_chiral_vol0.039
s_from_restr_planes0.0303
s_zero_chiral_vol0.028
s_angle_d0.019
s_anti_bump_dis_restr0.013
s_bond_d0.005
s_rigid_bond_adp_cmpnt0.002
s_similar_dist
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms956
Nucleic Acid Atoms
Solvent Atoms62
Heterogen Atoms5

Software

Software
Software NamePurpose
SHELXL-97refinement
DENZOdata reduction
SCALEPACKdata scaling
SHELXphasing