1NXQ

Crystal Structure of R-alcohol dehydrogenase (RADH) (apoenyzme) from Lactobacillus brevis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP729340%(v/v) 2-methyl-2,4-pentanediol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3948.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.444α = 90
b = 85.065β = 90
c = 115.336γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray283IMAGE PLATEMACSCIENCE1997-11-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR5711.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.7968.598.90.05946.49.5264742618314.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.791.8691.30.23511.28.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUTPDB FILE 2HSD REDUCED TO A POLY-ALA CHAIN1.7969.0125103107999.160.151120.151120.149970.17819RANDOM17.002
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]
-0.690.77-0.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg13.215
r_dihedral_angle_1_deg3.955
r_scangle_it3.569
r_scbond_it2.12
r_mcangle_it1.265
r_angle_refined_deg1.233
r_angle_other_deg1.165
r_mcbond_it0.669
r_nbd_refined0.228
r_symmetry_vdw_other0.212
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg13.215
r_dihedral_angle_1_deg3.955
r_scangle_it3.569
r_scbond_it2.12
r_mcangle_it1.265
r_angle_refined_deg1.233
r_angle_other_deg1.165
r_mcbond_it0.669
r_nbd_refined0.228
r_symmetry_vdw_other0.212
r_nbd_other0.194
r_symmetry_vdw_refined0.189
r_xyhbond_nbd_refined0.162
r_symmetry_hbond_refined0.113
r_chiral_restr0.068
r_bond_refined_d0.009
r_gen_planes_other0.005
r_gen_planes_refined0.004
r_bond_other_d
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1871
Nucleic Acid Atoms
Solvent Atoms182
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
X-PLORphasing