2C3X | pdb_00002c3x

Structure of iodinated CBM25 from Bacillus halodurans amylase in complex with maltotetraose


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
4.2670.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.743α = 90
b = 64.743β = 90
c = 187.18γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

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
12.72099.50.1210.76.5110162

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT2.760.861101655599.50.2150.2120.210.2830.28RANDOM43.27
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]
2.252.25-4.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.537
r_scangle_it4.154
r_scbond_it2.349
r_angle_refined_deg1.781
r_mcangle_it1.517
r_mcbond_it0.737
r_nbd_refined0.234
r_symmetry_vdw_refined0.194
r_xyhbond_nbd_refined0.157
r_symmetry_hbond_refined0.157
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1469
Nucleic Acid Atoms
Solvent Atoms115
Heterogen Atoms61

Software

Software
Software NamePurpose
REFMACrefinement