4V1L

High resolution structure of a novel carbohydrate binding module from glycoside hydrolase family 9 (Cel9A) from Ruminococcus flavefaciens FD-1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.51 M SODIUM CITRATE, 0.1 M MES PH 6.5, 30% GLYCEROL WAS ADDED IN ABOVE CONDITOIN FOR TEH CRYOPROTECTANT
Crystal Properties
Matthews coefficientSolvent content
3.1761

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 102.25α = 90
b = 102.525β = 90
c = 109.46γ = 90
Symmetry
Space GroupI 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2013-10-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30AESRFBM30A

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
11.7530.191000.1315.813.958166
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)
11.751.841001.381.811.3

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 4V1K1.7574.8355267289899.970.159560.158490.17975RANDOM26.966
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]
0.470.75-1.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.874
r_dihedral_angle_4_deg36.663
r_dihedral_angle_3_deg13.26
r_dihedral_angle_1_deg6.286
r_scbond_it4.261
r_mcangle_it2.859
r_mcbond_it1.939
r_mcbond_other1.937
r_angle_refined_deg1.455
r_angle_other_deg1.141
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.874
r_dihedral_angle_4_deg36.663
r_dihedral_angle_3_deg13.26
r_dihedral_angle_1_deg6.286
r_scbond_it4.261
r_mcangle_it2.859
r_mcbond_it1.939
r_mcbond_other1.937
r_angle_refined_deg1.455
r_angle_other_deg1.141
r_chiral_restr0.083
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_bond_other_d0.006
r_gen_planes_other0.005
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms3042
Nucleic Acid Atoms
Solvent Atoms351
Heterogen Atoms104

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing