1RQ7

MYCOBACTERIUM TUBERCULOSIS FTSZ IN COMPLEX WITH GDP


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1RQ2PARTIALLY REFINED MODEL OF THE MYCOBACTERIUM TUBERCULOSIS FTSZ/CITRATE COMPLEX, PDB ENTRY 1RQ2.

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.629330% PEG 4000, 0.1M SODIUM CITRATE, 0.2M AMMONIUM ACETATE, 2MM SRI-7614, ETHYL (6-AMINO-2,3-DIHYDRO-4-PHENYL-1H-PYRIDO[4,3-B][1,4]DIAZEPIN-8-YL)-CARBAMATE, WAS INCLUDED AS WELL, BUT WAS NOT LOCATED IN THE FINAL STRUCTURE, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 5.60
Crystal Properties
Matthews coefficientSolvent content
2.5853

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.619α = 90
b = 88.619β = 90
c = 179.196γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHDUAL OSMIC MULTILAYER MIRRORS2000-06-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODESIEMENS

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
12.61596.60.1190.1196.72.62364429
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)
2.62.6977.30.4760.4761.71.8

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 REPLACEMENTTHROUGHOUTPARTIALLY REFINED MODEL OF THE MYCOBACTERIUM TUBERCULOSIS FTSZ/CITRATE COMPLEX, PDB ENTRY 1RQ2.2.614.992360422385121797.060.186720.183650.2417RANDOM38.108
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]
-0.25-0.13-0.250.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.343
r_scangle_it4.7
r_scbond_it2.71
r_mcangle_it2.036
r_angle_refined_deg1.619
r_mcbond_it1.09
r_nbd_refined0.215
r_symmetry_vdw_refined0.191
r_symmetry_hbond_refined0.157
r_xyhbond_nbd_refined0.137
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.343
r_scangle_it4.7
r_scbond_it2.71
r_mcangle_it2.036
r_angle_refined_deg1.619
r_mcbond_it1.09
r_nbd_refined0.215
r_symmetry_vdw_refined0.191
r_symmetry_hbond_refined0.157
r_xyhbond_nbd_refined0.137
r_chiral_restr0.096
r_bond_refined_d0.019
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4207
Nucleic Acid Atoms
Solvent Atoms182
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
TRUNCATEdata reduction
X-PLORmodel building
X-PLORrefinement
CCP4data scaling
TRUNCATEdata scaling
X-PLORphasing
MOSFLMdata reduction