2Q3B | pdb_00002q3b

1.8 A Resolution Crystal Structure of O-Acetylserine Sulfhydrylase (OASS) Holoenzyme From MYCOBACTERIUM TUBERCULOSIS


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1Z7WPDB ENTRY 1Z7W

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.42930.1 M HEPES, 80% MPD, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.5365.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.991α = 90
b = 70.991β = 90
c = 179.624γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 42006-09-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-30.934ESRFID14-3

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
11.838.461000.09416.47.1436214362121.2
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)
11.81.91000.5423.17.36244

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1Z7W1.837.964133141331220199.980.175080.175080.174150.180.192470.2RANDOM21.76
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]
0.780.78-1.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.529
r_dihedral_angle_4_deg16.242
r_dihedral_angle_3_deg12.518
r_dihedral_angle_1_deg5.032
r_scangle_it2.891
r_scbond_it1.933
r_angle_refined_deg1.28
r_mcangle_it1.023
r_mcbond_it0.941
r_angle_other_deg0.824
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.529
r_dihedral_angle_4_deg16.242
r_dihedral_angle_3_deg12.518
r_dihedral_angle_1_deg5.032
r_scangle_it2.891
r_scbond_it1.933
r_angle_refined_deg1.28
r_mcangle_it1.023
r_mcbond_it0.941
r_angle_other_deg0.824
r_xyhbond_nbd_refined0.328
r_symmetry_vdw_other0.3
r_symmetry_vdw_refined0.266
r_nbd_refined0.21
r_nbd_other0.181
r_nbtor_refined0.164
r_mcbond_other0.155
r_symmetry_hbond_refined0.143
r_nbtor_other0.08
r_chiral_restr0.072
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2242
Nucleic Acid Atoms
Solvent Atoms203
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing