1W75

Native Orthorhombic form of Torpedo californica acetylcholinesterase (AChE)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1PROTEIN IN 100MM NACL, 0.01%NAN3, 1MM MES PH6.5, MIXED 1/1 WITH SOLUBILIZED LI5 (PW11O39RHCH2COOH), 3 MICROLITER OF THIS MIXTURE WAS MIXED WITH 3 MICROLITER OF 40% PEG200 IN 0.5M MES PH5.8, SUSPENDED OVER WELL WITH 36%PEG200 IN 0.5M MES, PH 5.8
Crystal Properties
Matthews coefficientSolvent content
3.159.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.502α = 90
b = 106.586β = 90
c = 150.343γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATERIGAKU IMAGE PLATEOSMIC BLUE2003-08-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R

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
12.44094.30.06132.655093-342
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)
12.42.4988.30.2742.1

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT2.44052293271594.50.2060.2040.247RANDOM32.87
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]
-2.4196.404-3.985
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.675
r_scangle_it3.385
r_scbond_it2.135
r_angle_refined_deg1.562
r_mcangle_it1.34
r_mcbond_it0.694
r_nbtor_refined0.317
r_symmetry_hbond_refined0.276
r_nbd_refined0.221
r_symmetry_vdw_refined0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.675
r_scangle_it3.385
r_scbond_it2.135
r_angle_refined_deg1.562
r_mcangle_it1.34
r_mcbond_it0.694
r_nbtor_refined0.317
r_symmetry_hbond_refined0.276
r_nbd_refined0.221
r_symmetry_vdw_refined0.2
r_xyhbond_nbd_refined0.128
r_chiral_restr0.118
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_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 Atoms8369
Nucleic Acid Atoms
Solvent Atoms252
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling