2UWF

Crystal structure of family 10 xylanase from Bacillus halodurans


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
130 % (V/V) 2-METHYL-2, 4-PENTANEDIOL, 20 MM CACL2 AND 100 MM SODIUM ACETATE BUFFER (PH 4.6)
Crystal Properties
Matthews coefficientSolvent content
2.1442.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.602α = 90
b = 53.586β = 90
c = 127.565γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRROR2004-02-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I711MAX III711

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
12.16598.60.087.92.9210022
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)
12.12.2198.60.311.92.9

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 1HIZ2.164.5519843106797.80.1880.1850.241RANDOM21.52
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]
2.65-0.66-1.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.341
r_dihedral_angle_4_deg17.369
r_dihedral_angle_3_deg16.391
r_dihedral_angle_1_deg6.214
r_scangle_it3.403
r_scbond_it2.171
r_mcangle_it1.404
r_angle_refined_deg1.337
r_angle_other_deg0.923
r_mcbond_it0.872
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.341
r_dihedral_angle_4_deg17.369
r_dihedral_angle_3_deg16.391
r_dihedral_angle_1_deg6.214
r_scangle_it3.403
r_scbond_it2.171
r_mcangle_it1.404
r_angle_refined_deg1.337
r_angle_other_deg0.923
r_mcbond_it0.872
r_symmetry_vdw_refined0.306
r_symmetry_vdw_other0.279
r_nbd_refined0.222
r_nbd_other0.203
r_symmetry_hbond_refined0.194
r_nbtor_refined0.186
r_xyhbond_nbd_refined0.185
r_nbtor_other0.089
r_chiral_restr0.087
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms2953
Nucleic Acid Atoms
Solvent Atoms210
Heterogen Atoms5

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing