1KGS

Crystal Structure at 1.50 A of an OmpR/PhoB Homolog from Thermotoga maritima


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5295Protein at 12-25 mg/ml in 0.0125 M tris(hydroxymethyl)amino methane (TRIS) pH 8.0, 0.50 M NaCl; precipitating solution: 20% (w/v) PEG 3350, 0.10 M 2-(N-Morpholino)ethanesulfonic acid (MES) pH 6.5, 0.20 M potassium thiocyanate (KSCN), VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.4349.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 34.57α = 90
b = 71.267β = 106.56
c = 54.605γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4parabolic collimating mirror2001-04-13MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X8C0.9640, 0.9796, 0.9797NSLSX8C

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
11.52099.60.0520.0527.55.44062840466114.7
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)
11.51.571000.1390.13955.45891

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 DIFFRACTIONMADTHROUGHOUT1.5204062840466202699.580.18060.18060.179110.20984RANDOM13.834
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]
0.32-0.220.33-0.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg12.756
r_dihedral_angle_1_deg4.546
r_scangle_it4.526
r_scbond_it2.945
r_angle_other_deg1.834
r_mcangle_it1.771
r_angle_refined_deg1.65
r_mcbond_it1.03
r_symmetry_vdw_refined0.3
r_symmetry_vdw_other0.265
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg12.756
r_dihedral_angle_1_deg4.546
r_scangle_it4.526
r_scbond_it2.945
r_angle_other_deg1.834
r_mcangle_it1.771
r_angle_refined_deg1.65
r_mcbond_it1.03
r_symmetry_vdw_refined0.3
r_symmetry_vdw_other0.265
r_nbd_refined0.232
r_nbtor_other0.197
r_nbd_other0.194
r_xyhbond_nbd_refined0.145
r_symmetry_hbond_refined0.142
r_chiral_restr0.105
r_xyhbond_nbd_other0.037
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1774
Nucleic Acid Atoms
Solvent Atoms206
Heterogen Atoms18

Software

Software
Software NamePurpose
SOLVEphasing
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling