3CLR

Crystal structure of the R236A ETF mutant from M. methylotrophus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.2limited digest with trypsin, 2.0 M sodium phosphate, pH 6.2, VAPOR DIFFUSION, SITTING DROP
Crystal Properties
Matthews coefficientSolvent content
2.6753.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 117.009α = 90
b = 117.009β = 90
c = 84.513γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102005-04-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.92099.80.0748.65.84929949299

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1O971.92049299261099.760.149470.147750.18169RANDOM22.436
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]
0.330.170.33-0.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.996
r_dihedral_angle_4_deg20.314
r_dihedral_angle_3_deg13.963
r_dihedral_angle_1_deg6.38
r_scangle_it3.349
r_scbond_it2.232
r_angle_refined_deg1.557
r_mcangle_it1.253
r_mcbond_it0.933
r_angle_other_deg0.842
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.996
r_dihedral_angle_4_deg20.314
r_dihedral_angle_3_deg13.963
r_dihedral_angle_1_deg6.38
r_scangle_it3.349
r_scbond_it2.232
r_angle_refined_deg1.557
r_mcangle_it1.253
r_mcbond_it0.933
r_angle_other_deg0.842
r_symmetry_vdw_refined0.695
r_symmetry_hbond_refined0.335
r_symmetry_vdw_other0.244
r_mcbond_other0.234
r_nbd_refined0.216
r_nbd_other0.188
r_nbtor_refined0.174
r_xyhbond_nbd_refined0.165
r_chiral_restr0.089
r_nbtor_other0.088
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4252
Nucleic Acid Atoms
Solvent Atoms731
Heterogen Atoms81

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
DENZOdata reduction
SCALEPACKdata scaling