3BHQ

CRYSTAL STRUCTURE OF A PUTATIVE TETR-FAMILY TRANSCRIPTIONAL REGULATOR (MLR_4833) FROM MESORHIZOBIUM LOTI MAFF303099 AT 1.54 A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5277NANODROP, 1.0M LiCl, 10.0% PEG 6000, 0.1M Citrate pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6252.98

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.534α = 90
b = 64.221β = 90
c = 142.613γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDAdjustable focusing mirrors in K-B geometry2007-10-26MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D0.91840, 0.97953APS23-ID-D

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
11.5429.84199.90.0890.0893.857496218.884
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)
11.541.581000.5460.5461.43.75496

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMADTHROUGHOUT1.5429.84174864377499.860.1740.1730.194RANDOM20.285
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]
-0.850.410.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.512
r_dihedral_angle_4_deg12.722
r_dihedral_angle_3_deg11.918
r_scangle_it6.687
r_scbond_it4.886
r_dihedral_angle_1_deg3.307
r_mcangle_it2.534
r_mcbond_it2.179
r_angle_refined_deg1.572
r_angle_other_deg1.472
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.512
r_dihedral_angle_4_deg12.722
r_dihedral_angle_3_deg11.918
r_scangle_it6.687
r_scbond_it4.886
r_dihedral_angle_1_deg3.307
r_mcangle_it2.534
r_mcbond_it2.179
r_angle_refined_deg1.572
r_angle_other_deg1.472
r_mcbond_other0.437
r_nbd_refined0.203
r_symmetry_vdw_other0.169
r_nbtor_refined0.167
r_nbd_other0.143
r_symmetry_vdw_refined0.135
r_xyhbond_nbd_refined0.106
r_symmetry_hbond_refined0.103
r_chiral_restr0.102
r_nbtor_other0.076
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_gen_planes_other0.007
r_bond_other_d0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3130
Nucleic Acid Atoms
Solvent Atoms435
Heterogen Atoms59

Software

Software
Software NamePurpose
REFMACrefinement
PHENIXrefinement
SHELXphasing
MolProbitymodel building
SCALAdata scaling
PDB_EXTRACTdata extraction
MAR345data collection
MOSFLMdata reduction
SHELXDphasing
autoSHARPphasing