3B1B

The unique structure of wild type carbonic anhydrase alpha-CA1 from Chlamydomonas reinhardtii


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52981.0-2.0M Ammonium sulfate, 100mM Tris-HCl (pH8.5), VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.7567.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 134.3α = 90
b = 134.3β = 90
c = 120.1γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102005-06-27MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NW12A1.00, 1.28254, 1.28297Photon FactoryAR-NW12A

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
11.885099.90.0826010.699548
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)
11.881.951000.3148.7109936

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 DIFFRACTIONMADTHROUGHOUT1.8841.394307496599.740.188860.187360.21757RANDOM29.288
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]
1.120.561.12-1.68
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.364
r_dihedral_angle_4_deg22.302
r_dihedral_angle_3_deg13.812
r_dihedral_angle_1_deg6.535
r_scangle_it3.667
r_scbond_it2.396
r_mcangle_it1.66
r_angle_refined_deg1.546
r_mcbond_it0.988
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.364
r_dihedral_angle_4_deg22.302
r_dihedral_angle_3_deg13.812
r_dihedral_angle_1_deg6.535
r_scangle_it3.667
r_scbond_it2.396
r_mcangle_it1.66
r_angle_refined_deg1.546
r_mcbond_it0.988
r_nbtor_refined0.307
r_nbd_refined0.204
r_symmetry_hbond_refined0.174
r_metal_ion_refined0.164
r_xyhbond_nbd_refined0.161
r_symmetry_vdw_refined0.161
r_chiral_restr0.114
r_bond_refined_d0.015
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4859
Nucleic Acid Atoms
Solvent Atoms888
Heterogen Atoms87

Software

Software
Software NamePurpose
HKL-2000data collection
SHARPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling