1GU3

CBM4 structure and function


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
151.8M AMMONIUM SULFATE, 3% ISOPROPANOL, pH 5.00
Crystal Properties
Matthews coefficientSolvent content
359

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.634α = 90
b = 77.634β = 90
c = 55.63γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHOSMICS MIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
12.32093.60.082184.38313
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)
12.32.38610.263.62.4

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 1ULO2.3206942135793.70.2170.2090.257RANDOM25.32
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]
0.210.110.21-0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.004
r_dihedral_angle_4_deg19.479
r_dihedral_angle_3_deg17.892
r_dihedral_angle_1_deg7.42
r_scangle_it3.383
r_scbond_it2.247
r_angle_refined_deg1.823
r_mcangle_it1.34
r_mcbond_it0.74
r_symmetry_vdw_refined0.214
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.004
r_dihedral_angle_4_deg19.479
r_dihedral_angle_3_deg17.892
r_dihedral_angle_1_deg7.42
r_scangle_it3.383
r_scbond_it2.247
r_angle_refined_deg1.823
r_mcangle_it1.34
r_mcbond_it0.74
r_symmetry_vdw_refined0.214
r_nbd_refined0.209
r_chiral_restr0.125
r_symmetry_hbond_refined0.12
r_xyhbond_nbd_refined0.104
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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 Atoms1019
Nucleic Acid Atoms
Solvent Atoms89
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing