1RIY

HU mutant V42I from Thermotoga maritima


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION4.3293100mM Na-acetate, pH 4.0-4.5, 80-90% saturated ammonium sulphate, pH 4.3, VAPOR DIFFUSION, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.9637.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.447α = 90
b = 45.447β = 90
c = 76.204γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmBent mirror2001-08-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7A1.0727EMBL/DESY, HAMBURGBW7A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.82099.90.03816.97.5590417873-328.105
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.831000.4813.97.8376

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1B8Z1.815.87783274723601000.219220.219220.216150.2859RANDOM20.8
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]
1.161.16-2.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg14.953
r_scangle_it5.686
r_scbond_it3.198
r_dihedral_angle_1_deg2.676
r_mcangle_it1.726
r_angle_refined_deg1.355
r_mcbond_it0.938
r_angle_other_deg0.882
r_symmetry_vdw_refined0.253
r_nbd_refined0.233
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg14.953
r_scangle_it5.686
r_scbond_it3.198
r_dihedral_angle_1_deg2.676
r_mcangle_it1.726
r_angle_refined_deg1.355
r_mcbond_it0.938
r_angle_other_deg0.882
r_symmetry_vdw_refined0.253
r_nbd_refined0.233
r_nbd_other0.212
r_symmetry_vdw_other0.165
r_xyhbond_nbd_refined0.104
r_symmetry_hbond_refined0.101
r_chiral_restr0.075
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_gen_planes_other0.005
r_bond_other_d0.001
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms517
Nucleic Acid Atoms
Solvent Atoms35
Heterogen Atoms

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement