2WQK

Crystal Structure of Sure Protein from Aquifex aeolicus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH4.52.5 M NACL, 0.1 M ACETATE PH 4.5, 0.2 M LI SULFATE, OIL (TERA), MICROBATCH UNDER OIL
Crystal Properties
Matthews coefficientSolvent content
2.5952.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.006α = 90
b = 65.006β = 90
c = 239.194γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2007-01-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX10.1SRSPX10.1

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
11.536.595.90.08228.79148419.8
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)
11.51.5568.20.1932.1

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 1J9L1.536.4786861457796.010.157460.155730.19085RANDOM15.52
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]
0.140.070.14-0.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.398
r_dihedral_angle_4_deg17.839
r_dihedral_angle_3_deg11.978
r_sphericity_free7.973
r_dihedral_angle_1_deg6.119
r_sphericity_bonded4.651
r_scangle_it4.52
r_scbond_it3.204
r_mcangle_it2.416
r_mcbond_it1.593
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.398
r_dihedral_angle_4_deg17.839
r_dihedral_angle_3_deg11.978
r_sphericity_free7.973
r_dihedral_angle_1_deg6.119
r_sphericity_bonded4.651
r_scangle_it4.52
r_scbond_it3.204
r_mcangle_it2.416
r_mcbond_it1.593
r_angle_refined_deg1.591
r_rigid_bond_restr1.558
r_angle_other_deg1.019
r_mcbond_other0.821
r_nbd_refined0.237
r_symmetry_vdw_refined0.229
r_symmetry_vdw_other0.227
r_symmetry_hbond_refined0.213
r_nbd_other0.194
r_xyhbond_nbd_refined0.19
r_nbtor_refined0.182
r_chiral_restr0.108
r_nbtor_other0.085
r_metal_ion_refined0.053
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_gen_planes_other0.006
r_bond_other_d0.002
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3932
Nucleic Acid Atoms
Solvent Atoms605
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing