2BLN

N-terminal formyltransferase domain of ArnA in complex with N-5- formyltetrahydrofolate and UMP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.50.1 M AMMONIUM ACETATE, 0.1 M BIS-TRIS PH 5.5, 17 % PEG 10000
Crystal Properties
Matthews coefficientSolvent content
2.346.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.176α = 90
b = 89.957β = 90
c = 97.885γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2003-11-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.227.997.80.0674.91836723
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.21.2597.80.32.44.9

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 DIFFRACTIONMADTHROUGHOUT1.227.7172334911798.10.1360.1350.158RANDOM5.94
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]
-0.480.260.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.012
r_dihedral_angle_4_deg16.543
r_dihedral_angle_3_deg11.427
r_dihedral_angle_1_deg7.926
r_scangle_it4.186
r_scbond_it3.25
r_mcangle_it2.193
r_angle_other_deg2.186
r_mcbond_it1.901
r_angle_refined_deg1.87
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.012
r_dihedral_angle_4_deg16.543
r_dihedral_angle_3_deg11.427
r_dihedral_angle_1_deg7.926
r_scangle_it4.186
r_scbond_it3.25
r_mcangle_it2.193
r_angle_other_deg2.186
r_mcbond_it1.901
r_angle_refined_deg1.87
r_chiral_restr0.308
r_symmetry_vdw_other0.27
r_symmetry_vdw_refined0.26
r_nbd_refined0.223
r_nbd_other0.202
r_nbtor_refined0.191
r_xyhbond_nbd_refined0.157
r_symmetry_hbond_refined0.13
r_nbtor_other0.096
r_bond_refined_d0.019
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4586
Nucleic Acid Atoms
Solvent Atoms648
Heterogen Atoms118

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SOLVEphasing