3FGP

2.05 a Crystal Structure of CysM from Mycobacterium Tuberculosis - Open and Closed Conformations


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.42930.1M Tris-HCl pH 7.5, 0.1M K2HPO4, 4.3M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3748.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.933α = 90
b = 89.142β = 90
c = 99.382γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 315torodial focusing mirror2008-02-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.93400ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.0589.1598.10.0860.08612.23.841528415282223.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.052.16970.6370.55423.85922

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3DKI2.05504152839379209297.660.200410.197870.24671RANDOM23.818
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]
0.34-0.550.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.815
r_dihedral_angle_3_deg18.276
r_dihedral_angle_4_deg16.958
r_dihedral_angle_1_deg6.82
r_scangle_it2.348
r_scbond_it1.676
r_angle_refined_deg1.484
r_mcangle_it1.068
r_angle_other_deg1.05
r_mcbond_it0.914
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.815
r_dihedral_angle_3_deg18.276
r_dihedral_angle_4_deg16.958
r_dihedral_angle_1_deg6.82
r_scangle_it2.348
r_scbond_it1.676
r_angle_refined_deg1.484
r_mcangle_it1.068
r_angle_other_deg1.05
r_mcbond_it0.914
r_symmetry_vdw_other0.258
r_symmetry_hbond_refined0.251
r_nbd_other0.204
r_nbd_refined0.202
r_symmetry_vdw_refined0.19
r_xyhbond_nbd_refined0.185
r_nbtor_refined0.173
r_mcbond_other0.143
r_chiral_restr0.099
r_xyhbond_nbd_other0.093
r_nbtor_other0.089
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d0.003
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4801
Nucleic Acid Atoms
Solvent Atoms324
Heterogen Atoms

Software

Software
Software NamePurpose
DNAdata collection
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling