4RC6

Crystal structure of cyanobacterial aldehyde-deformylating oxygenase 122F mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.12910.02 M adenosine-5'-triphosphate disodium salt hydrate, 0.2M L-proline, 0.1M Hepes pH 7.1, 25%(w/v) PEG1500, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.4449.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.633α = 90
b = 61.838β = 90
c = 125.315γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152014-01-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.98SSRFBL17U

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.95084.9111949504
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.92.9599.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4QUW2.941.22410660849443279.680.27140.270140.29685RANDOM43.904
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]
-1.970.461.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.597
r_dihedral_angle_3_deg19.999
r_dihedral_angle_4_deg16.58
r_long_range_B_refined6.575
r_long_range_B_other6.561
r_dihedral_angle_1_deg5.53
r_scangle_other3.857
r_angle_other_deg3.547
r_mcangle_it2.931
r_mcangle_other2.931
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.597
r_dihedral_angle_3_deg19.999
r_dihedral_angle_4_deg16.58
r_long_range_B_refined6.575
r_long_range_B_other6.561
r_dihedral_angle_1_deg5.53
r_scangle_other3.857
r_angle_other_deg3.547
r_mcangle_it2.931
r_mcangle_other2.931
r_scbond_it2.639
r_scbond_other2.639
r_mcbond_other1.733
r_mcbond_it1.732
r_angle_refined_deg1.634
r_chiral_restr0.073
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_gen_planes_other0.007
r_bond_other_d
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 Atoms3430
Nucleic Acid Atoms
Solvent Atoms61
Heterogen Atoms4

Software

Software
Software NamePurpose
ADSCdata collection
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling