3F7E

MSMEG_3380 F420 Reductase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.529110mM Tris, pH8.5, 20% PEG10000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.1743.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.863α = 90
b = 65.347β = 90
c = 69.739γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmmirrors2007-04-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX20.9793Australian SynchrotronMX2

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
11.232297.60.0726.86.47395710.69
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)
1.231.395.40.4941.56.210410

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 DIFFRACTIONSADTHROUGHOUT1.232070232372597.170.168160.166930.19104RANDOM14.336
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]
0.07-0.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.816
r_dihedral_angle_1_deg16.13
r_sphericity_free14.865
r_dihedral_angle_4_deg12.998
r_dihedral_angle_3_deg12.016
r_sphericity_bonded7.597
r_scangle_it4.658
r_scbond_it3.907
r_mcangle_it2.422
r_rigid_bond_restr1.986
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.816
r_dihedral_angle_1_deg16.13
r_sphericity_free14.865
r_dihedral_angle_4_deg12.998
r_dihedral_angle_3_deg12.016
r_sphericity_bonded7.597
r_scangle_it4.658
r_scbond_it3.907
r_mcangle_it2.422
r_rigid_bond_restr1.986
r_mcbond_it1.845
r_angle_refined_deg1.594
r_nbtor_refined0.311
r_symmetry_vdw_refined0.261
r_nbd_refined0.243
r_symmetry_hbond_refined0.126
r_xyhbond_nbd_refined0.123
r_chiral_restr0.112
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2148
Nucleic Acid Atoms
Solvent Atoms339
Heterogen Atoms

Software

Software
Software NamePurpose
HKL-2000data collection
SHELXSphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling