2WM0

Chitinase A from Serratia marcescens ATCC990 in complex with Chitobio- thiazoline thioamide.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
181.0M SODIUM CITRATE, 10MM SODIUM BORATE PH8, DIOXANE 20%, pH 8.0
Crystal Properties
Matthews coefficientSolvent content
3.3663.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 130.823α = 90
b = 201.022β = 90
c = 59.27γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-09-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.910099.90.0620.25.7620712
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)
11.91.971000.423.95.7

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 1EDQ1.9109.7658873317799.830.160950.15910.19515RANDOM20.47
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]
-0.180.040.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.427
r_dihedral_angle_4_deg19.049
r_dihedral_angle_3_deg12.96
r_dihedral_angle_1_deg6.087
r_scangle_it4.312
r_scbond_it2.701
r_angle_refined_deg1.643
r_mcangle_it1.601
r_mcbond_it0.93
r_chiral_restr0.139
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.427
r_dihedral_angle_4_deg19.049
r_dihedral_angle_3_deg12.96
r_dihedral_angle_1_deg6.087
r_scangle_it4.312
r_scbond_it2.701
r_angle_refined_deg1.643
r_mcangle_it1.601
r_mcbond_it0.93
r_chiral_restr0.139
r_bond_refined_d0.019
r_gen_planes_refined0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_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 Atoms4119
Nucleic Acid Atoms
Solvent Atoms566
Heterogen Atoms84

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing