2G9W

Crystal Structure of Rv1846c, a Putative Transcriptional Regulatory Protein of Mycobacterium Tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.62911.6M sodium chloride, 50mM magnesium chloride, 100mM sodium citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.448.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.58α = 90
b = 64.33β = 90
c = 75.75γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 4bent mirror2005-03-11MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.97919, 0.93929, 0.97935ESRFID14-4

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
11.83099.50.050.06711.73.5279472794724.3
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)
11.81.999.40.4930.6592.33.54011

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.8302649326493141099.720.204440.204440.201960.25201RANDOM25.286
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]
-0.733.07-2.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.853
r_dihedral_angle_3_deg15.509
r_dihedral_angle_4_deg13.432
r_dihedral_angle_1_deg5.169
r_scangle_it2.73
r_scbond_it2.082
r_mcangle_it1.737
r_mcbond_it1.435
r_angle_refined_deg1.415
r_angle_other_deg0.827
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.853
r_dihedral_angle_3_deg15.509
r_dihedral_angle_4_deg13.432
r_dihedral_angle_1_deg5.169
r_scangle_it2.73
r_scbond_it2.082
r_mcangle_it1.737
r_mcbond_it1.435
r_angle_refined_deg1.415
r_angle_other_deg0.827
r_mcbond_other0.311
r_symmetry_hbond_refined0.219
r_nbd_refined0.215
r_symmetry_vdw_other0.215
r_xyhbond_nbd_refined0.196
r_nbd_other0.184
r_nbtor_refined0.172
r_symmetry_vdw_refined0.141
r_nbtor_other0.087
r_chiral_restr0.082
r_bond_refined_d0.015
r_xyhbond_nbd_other0.01
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1855
Nucleic Acid Atoms
Solvent Atoms243
Heterogen Atoms3

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
CCP4data scaling
SOLVEphasing
DMphasing