1O9J

The X-ray crystal structure of eta-crystallin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.525 MM BIS-TRIS-PROPANE PH 7.5, APPROXIMATELY 14% PEG 6,000.
Crystal Properties
Matthews coefficientSolvent content
4.270.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.869α = 90
b = 136.407β = 102.62
c = 84.988γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS1999-01-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
12.445.696.50.06812.22.4675434
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)
12.42.5394.70.1747.22.3

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 1BXS2.441.5264100344396.20.1840.180.254RANDOM23.32
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]
-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.166
r_scangle_it2.345
r_scbond_it1.348
r_angle_refined_deg1.281
r_mcangle_it0.828
r_angle_other_deg0.817
r_mcbond_it0.427
r_symmetry_vdw_other0.236
r_nbd_other0.215
r_nbd_refined0.189
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.166
r_scangle_it2.345
r_scbond_it1.348
r_angle_refined_deg1.281
r_mcangle_it0.828
r_angle_other_deg0.817
r_mcbond_it0.427
r_symmetry_vdw_other0.236
r_nbd_other0.215
r_nbd_refined0.189
r_symmetry_vdw_refined0.189
r_symmetry_hbond_refined0.138
r_xyhbond_nbd_refined0.134
r_nbtor_other0.082
r_chiral_restr0.075
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms15139
Nucleic Acid Atoms
Solvent Atoms454
Heterogen Atoms192

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing