1QWD

CRYSTAL STRUCTURE OF A BACTERIAL LIPOCALIN, THE BLC GENE PRODUCT FROM E. COLI


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293NA-CITRATE, NA-BORATE, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5651.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.999α = 90
b = 80.779β = 90
c = 88.953γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.9393ESRFID14-4

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
11.7547.1498.10.09714.55.44196841968
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)
1.751.8492.80.5691.82.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.7547.143984739847212197.890.170690.170690.16890.20432RANDOM19.937
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]
0.57-0.70.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.022
r_scangle_it5.964
r_scbond_it3.623
r_mcangle_it2.268
r_angle_refined_deg1.696
r_mcbond_it1.243
r_angle_other_deg0.947
r_symmetry_vdw_other0.32
r_nbd_other0.267
r_symmetry_hbond_refined0.231
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.022
r_scangle_it5.964
r_scbond_it3.623
r_mcangle_it2.268
r_angle_refined_deg1.696
r_mcbond_it1.243
r_angle_other_deg0.947
r_symmetry_vdw_other0.32
r_nbd_other0.267
r_symmetry_hbond_refined0.231
r_nbd_refined0.228
r_xyhbond_nbd_refined0.205
r_symmetry_vdw_refined0.188
r_chiral_restr0.117
r_nbtor_other0.088
r_bond_refined_d0.02
r_gen_planes_other0.016
r_gen_planes_refined0.013
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2679
Nucleic Acid Atoms
Solvent Atoms306
Heterogen Atoms

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SHELXDphasing
SHARPphasing
REFMACrefinement
CCP4data scaling