2UY4

ScCTS1_acetazolamide crystal structure


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.447.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.449α = 90
b = 113.516β = 90
c = 37.493γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.752095.40.079.4430667
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)
11.751.8196.90.432.43.7

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2HVM1.75202999763995.40.1850.1840.232RANDOM33.3
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]
-1.642.58-0.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.323
r_dihedral_angle_3_deg12.42
r_dihedral_angle_4_deg9.011
r_dihedral_angle_1_deg6.345
r_scangle_it2.931
r_scbond_it1.954
r_angle_refined_deg1.503
r_mcangle_it1.309
r_mcbond_it0.831
r_symmetry_hbond_refined0.648
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.323
r_dihedral_angle_3_deg12.42
r_dihedral_angle_4_deg9.011
r_dihedral_angle_1_deg6.345
r_scangle_it2.931
r_scbond_it1.954
r_angle_refined_deg1.503
r_mcangle_it1.309
r_mcbond_it0.831
r_symmetry_hbond_refined0.648
r_nbtor_refined0.313
r_symmetry_vdw_refined0.228
r_nbd_refined0.209
r_xyhbond_nbd_refined0.135
r_chiral_restr0.11
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_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 Atoms2147
Nucleic Acid Atoms
Solvent Atoms177
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
SCALEPACKdata scaling
MOLREPphasing