3FJS

CRYSTAL STRUCTURE OF A PUTATIVE BIOSYNTHETIC PROTEIN WITH RMLC-LIKE CUPIN FOLD (REUT_B4087) FROM RALSTONIA EUTROPHA JMP134 AT 1.90 A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.527770.0000% MPD, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.0540.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.111α = 90
b = 64.027β = 90
c = 97.344γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCDFlat mirror (vertical focusing)2008-11-13MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.91837,0.97876,0.97843SSRLBL11-1

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
11.928.941000.0920.0926.1983.83180820.118
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)
11.91.951000.5090.5091.53.82314

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 DIFFRACTIONMADTHROUGHOUT1.928.9431757160199.940.180.1790.217RANDOM28.02
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]
-0.09-0.470.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.368
r_dihedral_angle_4_deg14.507
r_dihedral_angle_3_deg11.632
r_scangle_it5.713
r_scbond_it4.077
r_dihedral_angle_1_deg3.975
r_mcangle_it2.058
r_angle_refined_deg1.782
r_mcbond_it1.458
r_angle_other_deg1.337
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.368
r_dihedral_angle_4_deg14.507
r_dihedral_angle_3_deg11.632
r_scangle_it5.713
r_scbond_it4.077
r_dihedral_angle_1_deg3.975
r_mcangle_it2.058
r_angle_refined_deg1.782
r_mcbond_it1.458
r_angle_other_deg1.337
r_mcbond_other0.264
r_symmetry_vdw_other0.185
r_nbd_refined0.181
r_nbd_other0.153
r_nbtor_refined0.143
r_symmetry_hbond_refined0.119
r_chiral_restr0.098
r_xyhbond_nbd_refined0.095
r_nbtor_other0.074
r_symmetry_vdw_refined0.063
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.004
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3037
Nucleic Acid Atoms
Solvent Atoms233
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
PHENIXrefinement
SHELXphasing
MolProbitymodel building
SCALAdata scaling
PDB_EXTRACTdata extraction
MOSFLMdata reduction
SHELXDphasing
autoSHARPphasing