1WCF

1.54 A CRYSTAL STRUCTURE OF RV3628, MYCOBACTERIUM TUBERCULOSIS INORGANIC PYROPHOSPHATASE (PPASE) AT PH7.0


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
171.8M NAKPO4 PH 7.0
Crystal Properties
Matthews coefficientSolvent content
3.665.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 96.902α = 90
b = 96.902β = 90
c = 103.312γ = 120
Symmetry
Space GroupP 63 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDSAGITALLY FOCUSING GE(220) AND A MULTILAYER2004-04-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.54841000.0830.2412.6537840
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)
11.541.581000.64.38.5

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 1SXV1.5484.5240559215399.80.1570.1560.17RANDOM16.5
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]
1.320.661.32-1.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg25.945
r_dihedral_angle_3_deg11.272
r_scbond_it10.726
r_dihedral_angle_4_deg10.348
r_scangle_it8.821
r_dihedral_angle_1_deg5.855
r_mcangle_it2.946
r_mcbond_it1.687
r_angle_refined_deg1.647
r_angle_other_deg0.917
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg25.945
r_dihedral_angle_3_deg11.272
r_scbond_it10.726
r_dihedral_angle_4_deg10.348
r_scangle_it8.821
r_dihedral_angle_1_deg5.855
r_mcangle_it2.946
r_mcbond_it1.687
r_angle_refined_deg1.647
r_angle_other_deg0.917
r_symmetry_vdw_other0.353
r_nbd_refined0.26
r_nbd_other0.206
r_nbtor_refined0.193
r_xyhbond_nbd_refined0.167
r_symmetry_hbond_refined0.147
r_chiral_restr0.112
r_symmetry_vdw_refined0.087
r_nbtor_other0.084
r_bond_refined_d0.018
r_gen_planes_refined0.008
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_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 Atoms1280
Nucleic Acid Atoms
Solvent Atoms279
Heterogen Atoms7

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing