2WSR

MONOTIM MUTANT RMM0-1, MONOMERIC FORM.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.2291100 MM MES BUFFER PH 6.2, 180 MM LI2SO4, 26 PERCENT PEG 6000, 5 MM DITHIOTHREITOL, 1 MM EDTA AND 1 MM NAN3, AT 18 DEGREES CELSIUS.
Crystal Properties
Matthews coefficientSolvent content
2.1743.31

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.617α = 90
b = 41.976β = 108.69
c = 69.512γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDVERTICAL FOCUSING MIRROR, SINGLE CRYSTAL (SI111) BENT MONOCHROMATOR (HORIZONTAL FOCUSING).2006-05-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-1SSRLBL7-1

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
11.520.94910.094.133284315.02
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)
11.51.5888.40.391.53.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1TRI1.6520.2423193255291.780.21550.211030.25548RANDOM12.71
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]
-0.04-0.010.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.992
r_dihedral_angle_4_deg19.033
r_dihedral_angle_3_deg13.156
r_dihedral_angle_1_deg6.221
r_scangle_it3.07
r_scbond_it2.081
r_angle_refined_deg1.78
r_mcangle_it1.232
r_mcbond_it0.822
r_nbtor_refined0.293
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.992
r_dihedral_angle_4_deg19.033
r_dihedral_angle_3_deg13.156
r_dihedral_angle_1_deg6.221
r_scangle_it3.07
r_scbond_it2.081
r_angle_refined_deg1.78
r_mcangle_it1.232
r_mcbond_it0.822
r_nbtor_refined0.293
r_nbd_refined0.23
r_symmetry_hbond_refined0.2
r_chiral_restr0.192
r_xyhbond_nbd_refined0.181
r_symmetry_vdw_refined0.131
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1832
Nucleic Acid Atoms
Solvent Atoms303
Heterogen Atoms26

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
CNSphasing