X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2CHOPDB ENTRY 2CHO

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.6M NH4AC, 10% GLYCEROL, 14% PEG3350, 0.1M MES PH6
Crystal Properties
Matthews coefficientSolvent content
2.7955.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.38α = 104.14
b = 93.82β = 94.06
c = 98.88γ = 103.08
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2008-01-30MSINGLE 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)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
11.934.3396.20.17.32.2132087215.2
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)
11.9294.90.452.12.2

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 2CHO1.934.33124524662196.290.186080.184090.22349RANDOM27.829
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]
-1.42-0.42-0.50.59-1.75-0.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.32
r_dihedral_angle_4_deg16.476
r_dihedral_angle_3_deg14.549
r_dihedral_angle_1_deg5.932
r_scangle_it2.707
r_scbond_it1.798
r_angle_refined_deg1.364
r_mcangle_it0.949
r_mcbond_it0.563
r_chiral_restr0.092
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.32
r_dihedral_angle_4_deg16.476
r_dihedral_angle_3_deg14.549
r_dihedral_angle_1_deg5.932
r_scangle_it2.707
r_scbond_it1.798
r_angle_refined_deg1.364
r_mcangle_it0.949
r_mcbond_it0.563
r_chiral_restr0.092
r_bond_refined_d0.014
r_bond_other_d
r_angle_other_deg
r_gen_planes_refined
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 Atoms10361
Nucleic Acid Atoms
Solvent Atoms1118
Heterogen Atoms64

Software

Software
Software NamePurpose
REFMACrefinement
PHASERphasing