1OJ7

STRUCTURAL GENOMICS, UNKNOWN FUNCTION CRYSTAL STRUCTURE OF E. COLI K-12 YQHD


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50,95 M NA-CITRATE, 0.01 M NA-BORATE PH 8.5
Crystal Properties
Matthews coefficientSolvent content
3.261.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 237.925α = 90
b = 237.925β = 90
c = 66.744γ = 120
Symmetry
Space GroupP 62

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2002-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
124795.30.0470.0669.32.58090523.32
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.0592.70.1580.2234.62.3

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 DIFFRACTIONOTHERTHROUGHOUT2471345784134950.1460.1450.164RANDOM12.97
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]
0.690.340.69-1.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.212
r_scangle_it2.404
r_scbond_it1.391
r_angle_refined_deg1.115
r_mcangle_it0.837
r_angle_other_deg0.776
r_mcbond_it0.432
r_symmetry_vdw_other0.246
r_nbd_other0.229
r_symmetry_hbond_refined0.211
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.212
r_scangle_it2.404
r_scbond_it1.391
r_angle_refined_deg1.115
r_mcangle_it0.837
r_angle_other_deg0.776
r_mcbond_it0.432
r_symmetry_vdw_other0.246
r_nbd_other0.229
r_symmetry_hbond_refined0.211
r_nbd_refined0.199
r_xyhbond_nbd_refined0.158
r_metal_ion_refined0.157
r_symmetry_vdw_refined0.147
r_nbtor_other0.082
r_chiral_restr0.064
r_bond_refined_d0.008
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
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 Atoms11948
Nucleic Acid Atoms
Solvent Atoms1494
Heterogen Atoms162

Software

Software
Software NamePurpose
DENZOdata reduction
SCALAdata scaling
SOLVEphasing
MLPHAREphasing
REFMACrefinement