2C0C

Structure of the MGC45594 gene product


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QORPDB ENTRY 1QOR

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
19.10.1 M BICINE PH=9.1 24% PEG 10K, pH 9.10
Crystal Properties
Matthews coefficientSolvent content
2.141

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.164α = 90
b = 82.137β = 112.54
c = 73.905γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-08-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
11.4546.597.70.1111.244.89116573
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)
11.451.5596.10.542.273.18

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 1QOR1.4550110704584897.70.1660.1630.216RANDOM16.91
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]
0.7-1.03-0.54-0.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.982
r_dihedral_angle_4_deg17.935
r_dihedral_angle_3_deg12.835
r_scangle_it7.07
r_dihedral_angle_1_deg6.264
r_scbond_it5.618
r_mcangle_it4.491
r_mcbond_it3.605
r_angle_refined_deg1.764
r_angle_other_deg0.903
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.982
r_dihedral_angle_4_deg17.935
r_dihedral_angle_3_deg12.835
r_scangle_it7.07
r_dihedral_angle_1_deg6.264
r_scbond_it5.618
r_mcangle_it4.491
r_mcbond_it3.605
r_angle_refined_deg1.764
r_angle_other_deg0.903
r_symmetry_vdw_other0.267
r_nbd_refined0.21
r_xyhbond_nbd_refined0.192
r_symmetry_vdw_refined0.192
r_nbd_other0.185
r_nbtor_refined0.184
r_symmetry_hbond_refined0.165
r_chiral_restr0.107
r_nbtor_other0.089
r_bond_refined_d0.018
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms5163
Nucleic Acid Atoms
Solvent Atoms674
Heterogen Atoms96

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing