3BTO

HORSE LIVER ALCOHOL DEHYDROGENASE COMPLEXED TO NADH AND (1S,3S)3-BUTYLTHIOLANE 1-OXIDE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1batch dialysis7PROTEIN WAS CRYSTALLIZED BY THE BATCH DIALYSIS METHOD USING MPD AS THE PRECIPITANT AT PH 7.0, 50 MM AMMONIUM N-[TRIS(HYDROXYMETHYL)METHYL]-2 AMINOETHANESULFONATE, WITH 0.66 MM NADH AND 0.76 MM 3-BUTYLTHIOLANE 1-OXIDE., batch dialysis
Crystal Properties
Matthews coefficientSolvent content
2.3547

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.93α = 90
b = 180.2β = 106
c = 86.8γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1996-04-26M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.662089.80.0530.06112.6215505213.96
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.661.6973.60.1350.1385.62

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 REPLACEMENTTHROUGHOUT1HLD1.6620155052155289.80.2070.1850.223RANDOM15.3
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor33.1
p_staggered_tor13.7
p_planar_tor5.4
p_scangle_it3
p_scbond_it2.05
p_mcangle_it1.99
p_mcbond_it1.51
p_multtor_nbd0.263
p_singtor_nbd0.176
p_chiral_restr0.143
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor33.1
p_staggered_tor13.7
p_planar_tor5.4
p_scangle_it3
p_scbond_it2.05
p_mcangle_it1.99
p_mcbond_it1.51
p_multtor_nbd0.263
p_singtor_nbd0.176
p_chiral_restr0.143
p_planar_d0.04
p_angle_d0.03
p_plane_restr0.03
p_bond_d0.02
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11140
Nucleic Acid Atoms
Solvent Atoms1543
Heterogen Atoms224

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling