3TEN

Holo form of carbon disulfide hydrolase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.229325% PEG 1000 200 mM LiCl 50 mM phosphate/citrate buffer , pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6854.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 204.95α = 90
b = 113.24β = 90
c = 87.14γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90PIXELPSI PILATUS 6MLN2 cooled fixed-exit Si(111) monochromator, Dynamically bendable mirror2008-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.97178SLSX10SA

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
12.64099.50.13163162
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)
12.62.799.20.463

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.6405989759897332399.50.26750.26750.265730.29922RANDOM32.627
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]
-2.633.14-0.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.067
r_dihedral_angle_4_deg17.256
r_dihedral_angle_3_deg16.975
r_dihedral_angle_1_deg6.161
r_angle_refined_deg1.11
r_scangle_it0.981
r_angle_other_deg0.77
r_scbond_it0.624
r_mcangle_it0.416
r_mcbond_it0.375
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.067
r_dihedral_angle_4_deg17.256
r_dihedral_angle_3_deg16.975
r_dihedral_angle_1_deg6.161
r_angle_refined_deg1.11
r_scangle_it0.981
r_angle_other_deg0.77
r_scbond_it0.624
r_mcangle_it0.416
r_mcbond_it0.375
r_symmetry_vdw_other0.276
r_symmetry_vdw_refined0.258
r_nbd_refined0.194
r_symmetry_hbond_refined0.19
r_nbd_other0.177
r_nbtor_refined0.176
r_xyhbond_nbd_refined0.173
r_xyhbond_nbd_other0.149
r_nbtor_other0.082
r_chiral_restr0.065
r_metal_ion_refined0.056
r_mcbond_other0.046
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13096
Nucleic Acid Atoms
Solvent Atoms191
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing