3EC9

CRYSTAL STRUCTURE OF A NTF2-like protein (BTH_I0051) FROM BURKHOLDERIA THAILANDENSIS E264 AT 1.60 A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP62770.2000M Ca(OAc)2, 20.0000% PEG-8000, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.3347.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.849α = 90
b = 52.021β = 90
c = 111.494γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCDFlat collimating mirror, toroid focusing mirror2008-08-03MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.91162,0.97932,0.97920SSRLBL9-2

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
11.627.87599.90.0920.0925.8253.64056014.705
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)
11.61.6499.70.4980.4981.53.62958

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 DIFFRACTIONMADTHROUGHOUT1.627.87540506203199.770.1690.1680.198RANDOM16.976
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]
-0.590.440.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.504
r_dihedral_angle_3_deg12.293
r_dihedral_angle_4_deg10.328
r_dihedral_angle_1_deg6.271
r_scangle_it5.995
r_scbond_it4.172
r_mcangle_it2.543
r_mcbond_it1.907
r_angle_refined_deg1.457
r_angle_other_deg0.934
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.504
r_dihedral_angle_3_deg12.293
r_dihedral_angle_4_deg10.328
r_dihedral_angle_1_deg6.271
r_scangle_it5.995
r_scbond_it4.172
r_mcangle_it2.543
r_mcbond_it1.907
r_angle_refined_deg1.457
r_angle_other_deg0.934
r_mcbond_other0.518
r_symmetry_vdw_other0.359
r_nbd_refined0.208
r_nbd_other0.201
r_nbtor_refined0.183
r_symmetry_vdw_refined0.181
r_xyhbond_nbd_refined0.178
r_symmetry_hbond_refined0.172
r_chiral_restr0.091
r_nbtor_other0.086
r_bond_refined_d0.015
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2055
Nucleic Acid Atoms
Solvent Atoms359
Heterogen Atoms26

Software

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