3N05

CRYSTAL STRUCTURE OF NH3-DEPENDENT NAD+ SYNTHETASE FROM STREPTOMYCES AVERMITILIS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6294100MM MES, PH 6.0, 20% PEG8K, 200MM CALCIUM ACETATE MONOHYDRATE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
2.7254.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.628α = 90
b = 108.771β = 90
c = 126.643γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315MIRRORS2009-11-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

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
12.354097.20.0896458927-5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.352.4380.80.83.1

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 DIFFRACTIONSADTHROUGHOUT2.354054655173496.360.233340.232190.26842RANDOM80.8
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]
0.255.69-5.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.8
r_dihedral_angle_3_deg19.048
r_dihedral_angle_4_deg17.589
r_scangle_it9.389
r_scbond_it6.474
r_dihedral_angle_1_deg5.506
r_mcangle_it4.519
r_mcbond_it2.658
r_angle_refined_deg1.168
r_chiral_restr0.077
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.8
r_dihedral_angle_3_deg19.048
r_dihedral_angle_4_deg17.589
r_scangle_it9.389
r_scbond_it6.474
r_dihedral_angle_1_deg5.506
r_mcangle_it4.519
r_mcbond_it2.658
r_angle_refined_deg1.168
r_chiral_restr0.077
r_bond_refined_d0.007
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8601
Nucleic Acid Atoms
Solvent Atoms53
Heterogen Atoms30

Software

Software
Software NamePurpose
SHELXmodel building
RESOLVEmodel building
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
SHELXphasing
RESOLVEphasing