2V5H

Controlling the storage of nitrogen as arginine: the complex of PII and acetylglutamate kinase from Synechococcus elongatus PCC 7942


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.1 M TRIS-HCL PH 8.5, 0.15 M SODIUM ACETATE, 20% (WT/VOL) POLYETHYLENE GLYCOL 4K, 20 MM ACETYLGLUTAMATE.
Crystal Properties
Matthews coefficientSolvent content
2.345.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.379α = 90
b = 161.027β = 106.53
c = 91.562γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDRD COATED FLAT MIRROR AND RD COATED TOROIDAL MIRROR2006-03-21MSINGLE WAVELENGTH
21x-ray100CCDMARRESEARCHM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3
2SYNCHROTRONESRF BEAMLINE BM16ESRFBM16

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
12.7587.711000.086.95.165178261.3
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)
12.752.91000.3725.2

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2JJ42.75506182732971000.2020.20.236RANDOM38.31
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]
-0.20.09-0.250.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.972
r_dihedral_angle_4_deg22.311
r_dihedral_angle_3_deg18.875
r_dihedral_angle_1_deg6.396
r_scangle_it2.573
r_scbond_it1.419
r_angle_refined_deg1.375
r_mcangle_it0.796
r_mcbond_it0.394
r_symmetry_hbond_refined0.389
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.972
r_dihedral_angle_4_deg22.311
r_dihedral_angle_3_deg18.875
r_dihedral_angle_1_deg6.396
r_scangle_it2.573
r_scbond_it1.419
r_angle_refined_deg1.375
r_mcangle_it0.796
r_mcbond_it0.394
r_symmetry_hbond_refined0.389
r_nbtor_refined0.313
r_symmetry_vdw_refined0.237
r_nbd_refined0.22
r_xyhbond_nbd_refined0.148
r_chiral_restr0.096
r_bond_refined_d0.011
r_gen_planes_refined0.004
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
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 Atoms17828
Nucleic Acid Atoms
Solvent Atoms187
Heterogen Atoms96

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing