6YMA

MicroED structure of acetazolamide-bound human carbonic anhydrase II


ELECTRON CRYSTALLOGRAPHY

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3HS4 

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.55α = 90
b = 41.53β = 104.62
c = 72.11γ = 90
Symmetry
Space GroupP 1 21 1

Data Collection

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
ELECTRON CRYSTALLOGRAPHYMOLECULAR REPLACEMENTFREE R-VALUE3HS42.535.691.336895357800.22530.22370.25520.65
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
f_dihedral_angle_d10.4386
f_angle_d0.6829
f_chiral_restr0.0416
f_plane_restr0.0034
f_bond_d0.0019

Software

Software
Software NamePurpose
phenix.refinerefinement
PHENIXrefinement
Sample
Carbonic anhydrase II
Specimen Preparation
Sample Aggregation State3D ARRAY
Vitrification Instrument
Cryogen NameETHANE
Sample Vitrification Details
3D Reconstruction
Reconstruction MethodCRYSTALLOGRAPHY
Number of Particles
Reported Resolution (Å)2.5
Resolution MethodDIFFRACTION PATTERN/LAYERLINES
Other Details
Refinement Type
Symmetry Type3D CRYSTAL
Space Group Name
Length a42.55
Length b41.52
Length c41.52
Angle Alpha90
Angle Beta104.62
Angle Gamma90
Map-Model Fitting and Refinement
Id1 (3HS4)
Refinement SpaceRECIPROCAL
Refinement ProtocolOTHER
Refinement Target
Overall B Value
Fitting Procedure
Details
Data Acquisition
Detector TypeOTHER
Electron Dose (electrons/Å**2)0.15
Imaging Experiment1
Date of Experiment
Temperature (Kelvin)
Microscope ModelJEOL 2100
Minimum Defocus (nm)
Maximum Defocus (nm)
Minimum Tilt Angle (degrees)
Maximum Tilt Angle (degrees)
Nominal CS
Imaging ModeDIFFRACTION
Specimen Holder Model
Nominal Magnification
Calibrated Magnification
SourceLAB6
Acceleration Voltage (kV)200
Imaging Details
Image Processing
CTF Correction TypeCTF Correction DetailsNumber of Particles SelectedParticle Selection Details
NONE