X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4MWN 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE4.7294CRYSTALLIZATION CONDITIONS: 40MG HEWL CO-CRYSTALLISED WITH 2.6MG CISPLATIN, WITH THE PLATINUM COMPOUNDS BEING IN A 3-FOLD MOLAR EXCESS TO THE PROTEIN, 462.5 UL OF A 0.02M NAAC SOLUTION ALONG WITH 462.5 UL OF A 0.5M NANO3 SOLUTION WAS USED WITH 75 UL DMSO ADDED, BATCH, PH 4.7, EVAPORATION, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
1.8433.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 27.346α = 88.04
b = 32.134β = 71.17
c = 34.296γ = 68.35
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray294CCDAPEX II CCD2012-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR-H1.5418

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
11.4232.3194.80.1456.85.718176
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)
11.421.5198.50.5541.12

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 REPLACEMENTTHROUGHOUT4mwn1.4232.311817698499.210.187340.184620.23687RANDOM15.451
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]
0.10.28-0.13-0.26-0.020.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.054
r_sphericity_free22.052
r_dihedral_angle_4_deg18.644
r_dihedral_angle_3_deg12.905
r_sphericity_bonded7.435
r_dihedral_angle_1_deg6.482
r_rigid_bond_restr5.369
r_scangle_other3.545
r_scbond_it3.466
r_scbond_other3.383
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.054
r_sphericity_free22.052
r_dihedral_angle_4_deg18.644
r_dihedral_angle_3_deg12.905
r_sphericity_bonded7.435
r_dihedral_angle_1_deg6.482
r_rigid_bond_restr5.369
r_scangle_other3.545
r_scbond_it3.466
r_scbond_other3.383
r_long_range_B_refined3.317
r_long_range_B_other3.295
r_mcangle_other2.326
r_mcangle_it2.312
r_mcbond_it2.173
r_mcbond_other2.123
r_angle_refined_deg1.894
r_angle_other_deg1.001
r_chiral_restr0.124
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms992
Nucleic Acid Atoms
Solvent Atoms37
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
SAINTdata reduction
APEXdata scaling
PHASERphasing