2WZ8 | pdb_00002wz8

Family 35 carbohydrate binding module from Clostridium thermocellum


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2W1WPDB ENTRY 2W1W

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.2 M MAGNESIUM ACETATE, 30% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
1.833

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.814α = 90
b = 52.914β = 90
c = 58.69γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
11.52097.10.0537.36.920322
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)
11.51.5595.80.1212.15.5

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2W1W1.519.2719241103696.930.13260.130440.140.175380.18RANDOM12.28
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]
0.91-0.08-0.82
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.131
r_dihedral_angle_4_deg18.417
r_dihedral_angle_3_deg11.758
r_sphericity_free7.77
r_dihedral_angle_1_deg6.309
r_scangle_it4.541
r_sphericity_bonded3.661
r_scbond_it3.294
r_mcangle_it2.396
r_angle_other_deg1.68
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1033
Nucleic Acid Atoms
Solvent Atoms191
Heterogen Atoms2

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
MrBUMPphasing
MOLREPphasing
REFMACrefinement