8G2L

Horse liver alcohol dehydrogense His-51 Gln form complexed with NAD+ and 2,2,2-trifluoroethanol


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1N8K 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE727810 mg/ml protein, 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminiomethanesulfonate and 0.25 mM EDTA, 2 mM NAD+, 0.1 mM 2,2,2-trifluoroetanol, 13% MPD, crystals soaked with 25% MPD, and 100 mM trifluoroethanol
Crystal Properties
Matthews coefficientSolvent content
2.2645

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.02α = 92.08
b = 51.08β = 103
c = 92.61γ = 109.44
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++confocal2004-05-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)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
11.4219.8787.20.0580.06317.26.16121088
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.421.4751.30.3730.4174.78

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.4219.88118680240687.20.18680.18630.21122RANDOM21.355
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]
0.040.250.051.350.2-1.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.619
r_dihedral_angle_3_deg12.487
r_dihedral_angle_4_deg12.188
r_dihedral_angle_1_deg6.859
r_long_range_B_refined4.629
r_long_range_B_other4.486
r_scangle_other3.693
r_scbond_it2.591
r_scbond_other2.59
r_mcangle_other2.156
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.619
r_dihedral_angle_3_deg12.487
r_dihedral_angle_4_deg12.188
r_dihedral_angle_1_deg6.859
r_long_range_B_refined4.629
r_long_range_B_other4.486
r_scangle_other3.693
r_scbond_it2.591
r_scbond_other2.59
r_mcangle_other2.156
r_mcangle_it2.155
r_angle_refined_deg1.951
r_mcbond_it1.666
r_mcbond_other1.665
r_angle_other_deg1.485
r_chiral_restr0.101
r_bond_refined_d0.014
r_gen_planes_refined0.011
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5568
Nucleic Acid Atoms
Solvent Atoms667
Heterogen Atoms128

Software

Software
Software NamePurpose
REFMACrefinement
d*TREKdata scaling
d*TREKdata reduction
REFMACphasing