2P17

Crystal structure of GK1651 from Geobacillus kaustophilus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH4.6291MICROBATCH USING 1.0 MICROLITER DROPS CONTAINING EQUAL VOLUMES OF PROTEIN CONCENTRATE (5.09 mg/ml) AND SOLUTION CONTAING 30% w/v PEG 4000, 0.1 M SODIUM ACETATE, 0.2 M AMMONIUM ACETATE PH 4.6, TEMPERATURE 291K
Crystal Properties
Matthews coefficientSolvent content
1.7931.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.571α = 90
b = 59.823β = 90
c = 69.685γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHROSENBAUM2007-01-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID0.9724APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.52501000.06114.13523435234
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.521.571000.1722.513.13479

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 DIFFRACTIONSADTHROUGHOUT1.5219.1833392176699.930.189660.188410.21313RANDOM14.19
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]
0.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.205
r_dihedral_angle_4_deg14.044
r_dihedral_angle_3_deg11.705
r_dihedral_angle_1_deg6.483
r_scangle_it2.909
r_scbond_it1.925
r_angle_refined_deg1.24
r_mcangle_it1.103
r_mcbond_it0.673
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.205
r_dihedral_angle_4_deg14.044
r_dihedral_angle_3_deg11.705
r_dihedral_angle_1_deg6.483
r_scangle_it2.909
r_scbond_it1.925
r_angle_refined_deg1.24
r_mcangle_it1.103
r_mcbond_it0.673
r_nbtor_refined0.304
r_nbd_refined0.185
r_symmetry_vdw_refined0.162
r_xyhbond_nbd_refined0.098
r_symmetry_hbond_refined0.093
r_metal_ion_refined0.078
r_chiral_restr0.074
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1951
Nucleic Acid Atoms
Solvent Atoms211
Heterogen Atoms1

Software

Software
Software NamePurpose
SGXPROmodel building
REFMACrefinement
MAR345data collection
HKL-2000data reduction
HKL-2000data scaling
SGXPROphasing