1O8Q

The active site of the molybdenum cofactor biosenthetic protein domain Cnx1G


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.72.4 M SODIUM FORMIATE, pH 7.70
Crystal Properties
Matthews coefficientSolvent content
2.957.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 174.61α = 90
b = 174.61β = 90
c = 174.61γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEOSMIX MIRROR OPTICS2002-04-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

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
12.643.8597.20.0647.43.553034
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.7490.60.2084.32.8

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1EAV2.643.85503192680970.1950.1930.228RANDOM42.45
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
r_scangle_it5.475
r_dihedral_angle_1_deg5.318
r_scbond_it2.931
r_mcangle_it1.771
r_angle_refined_deg1.359
r_mcbond_it0.869
r_nbd_refined0.214
r_symmetry_vdw_refined0.146
r_xyhbond_nbd_refined0.135
r_symmetry_hbond_refined0.092
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it5.475
r_dihedral_angle_1_deg5.318
r_scbond_it2.931
r_mcangle_it1.771
r_angle_refined_deg1.359
r_mcbond_it0.869
r_nbd_refined0.214
r_symmetry_vdw_refined0.146
r_xyhbond_nbd_refined0.135
r_symmetry_hbond_refined0.092
r_chiral_restr0.086
r_bond_refined_d0.014
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9440
Nucleic Acid Atoms
Solvent Atoms487
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing