1A2O

STRUCTURAL BASIS FOR METHYLESTERASE CHEB REGULATION BY A PHOSPHORYLATION-ACTIVATED DOMAIN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.8757.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 163.83α = 90
b = 100.46β = 98.63
c = 53.12γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKUMIRRORS1997-01-19M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.41596.90.0547.5332281238.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.42.4698.50.1634.13.1

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 DIFFRACTIONMOLECULAR REPLACEMENTFREE RPDB ENTRY 1CHD2.4103228196.90.2250.222RANDOM23.7
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor36.3
p_staggered_tor22.2
p_planar_tor6.9
p_mcangle_it2.66
p_scangle_it2.555
p_mcbond_it1.558
p_scbond_it1.533
p_chiral_restr0.107
p_planar_d0.054
p_angle_d0.031
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor36.3
p_staggered_tor22.2
p_planar_tor6.9
p_mcangle_it2.66
p_scangle_it2.555
p_mcbond_it1.558
p_scbond_it1.533
p_chiral_restr0.107
p_planar_d0.054
p_angle_d0.031
p_bond_d0.009
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5200
Nucleic Acid Atoms
Solvent Atoms411
Heterogen Atoms

Software

Software
Software NamePurpose
X-PLORmodel building
REFMACrefinement
X-PLORrefinement
DENZOdata reduction
CCP4data scaling
ROTAVATAdata scaling
X-PLORphasing