2QJW

CRYSTAL STRUCTURE OF A PUTATIVE HYDROLASE OF THE ALPHA/BETA SUPERFAMILY (XCC1541) FROM XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS AT 1.35 A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293NANODROP, 0.264M Di-ammonium tartrate, 15.8% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1442.51

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.8α = 90
b = 60.64β = 94.57
c = 74.72γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCDFlat mirror (vertical focusing)2007-06-03MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.91837, 0.97920SSRLBL11-1

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
11.3529.77597.40.04210.76140150-319.984
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)
1.351.493.90.5081.5

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.3529.775140130703099.670.1840.1820.216RANDOM12.979
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]
-0.80.260.470.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.402
r_dihedral_angle_4_deg16.9
r_dihedral_angle_3_deg11.019
r_scangle_it5.57
r_dihedral_angle_1_deg4.251
r_scbond_it3.989
r_mcangle_it2.615
r_mcbond_it1.906
r_angle_refined_deg1.767
r_angle_other_deg1.124
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.402
r_dihedral_angle_4_deg16.9
r_dihedral_angle_3_deg11.019
r_scangle_it5.57
r_dihedral_angle_1_deg4.251
r_scbond_it3.989
r_mcangle_it2.615
r_mcbond_it1.906
r_angle_refined_deg1.767
r_angle_other_deg1.124
r_mcbond_other0.926
r_symmetry_vdw_other0.283
r_symmetry_hbond_refined0.224
r_nbd_refined0.221
r_nbd_other0.193
r_xyhbond_nbd_refined0.183
r_nbtor_refined0.175
r_symmetry_vdw_refined0.115
r_nbtor_other0.092
r_chiral_restr0.075
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d0.003
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5138
Nucleic Acid Atoms
Solvent Atoms767
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement
PHENIXrefinement
SHELXphasing
MolProbitymodel building
XSCALEdata scaling
PDB_EXTRACTdata extraction
MAR345data collection
XDSdata reduction
SHELXDphasing
SOLVEphasing