1NVM

Crystal structure of a bifunctional aldolase-dehydrogenase : sequestering a reactive and volatile intermediate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5310PEG 8000, Ammonium sulfate, PIPES, pH 7.5, Hanging drop and micro seeding, temperature 310.0K, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.1642.73

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 102.2α = 90
b = 140β = 90
c = 191.4γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4MIRRORS2000-12-14MMULTIPLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.2ALS5.0.2

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
11.710099.70.0780.07818.76.229905228.3
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)
11.71.7499.30.5650.56524

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMAD1.72029838128331815063950.1890.23RANDOM28.5
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_tor29.8
p_staggered_tor13.7
p_planar_tor6.7
p_scangle_it2.166
p_mcangle_it1.652
p_scbond_it1.514
p_mcbond_it1.187
p_multtor_nbd0.257
p_singtor_nbd0.172
p_xyhbond_nbd0.117
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.8
p_staggered_tor13.7
p_planar_tor6.7
p_scangle_it2.166
p_mcangle_it1.652
p_scbond_it1.514
p_mcbond_it1.187
p_multtor_nbd0.257
p_singtor_nbd0.172
p_xyhbond_nbd0.117
p_planar_d0.055
p_angle_d0.028
p_bond_d0.011
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_chiral_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms19344
Nucleic Acid Atoms
Solvent Atoms2811
Heterogen Atoms268

Software

Software
Software NamePurpose
HKL-2000data collection
SCALEPACKdata scaling
SnBphasing
SOLVEphasing
REFMACrefinement
DENZOdata reduction