1UJB | pdb_00001ujb

Structure of the protein histidine phosphatase SixA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.6283PEG6000, CaCl2, MES, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 283K
Crystal Properties
Matthews coefficientSolvent content
2.2244.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.26α = 90
b = 48.62β = 90
c = 83.18γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray288IMAGE PLATERIGAKU RAXIS IICMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU3001.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.065095.5993613.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.052.1591.9

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 DIFFRACTIONMIRTHROUGHOUT2.0641.989928103095.80.1730.1730.170.2290.22RANDOM22
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]
-0.15-0.891.03
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d24.5
c_scbond_it10.78
c_scangle_it7.43
c_mcangle_it2.35
c_mcbond_it1.5
c_angle_deg1.2
c_improper_angle_d1.18
c_bond_d0.006
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d24.5
c_scbond_it10.78
c_scangle_it7.43
c_mcangle_it2.35
c_mcbond_it1.5
c_angle_deg1.2
c_improper_angle_d1.18
c_bond_d0.006
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1165
Nucleic Acid Atoms
Solvent Atoms113
Heterogen Atoms1

Software

Software
Software NamePurpose
CNSrefinement
PROCESSdata reduction
CCP4data scaling
MLPHAREphasing
X-PLORrefinement