X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ICUpdb entry 1ICU

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.6291PEG4000, ethylene glycol, nicotinic acid, sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.244.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.078α = 90
b = 56.466β = 103.1
c = 116.085γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42001-03-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.934ESRFID14-1

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
11.74099.60.0568.96.5971109711017.1
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)
1.71.7999.50.1185.84.614083

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 1ICU1.74092255485599.580.14490.143730.16685RANDOM11.066
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]
-0.290.040.290.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.363
r_scangle_it2.604
r_scbond_it1.597
r_angle_refined_deg1.266
r_mcangle_it0.918
r_angle_other_deg0.804
r_mcbond_it0.486
r_nbd_other0.242
r_symmetry_vdw_other0.232
r_symmetry_vdw_refined0.216
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.363
r_scangle_it2.604
r_scbond_it1.597
r_angle_refined_deg1.266
r_mcangle_it0.918
r_angle_other_deg0.804
r_mcbond_it0.486
r_nbd_other0.242
r_symmetry_vdw_other0.232
r_symmetry_vdw_refined0.216
r_nbd_refined0.204
r_symmetry_hbond_refined0.194
r_xyhbond_nbd_refined0.161
r_nbtor_other0.082
r_chiral_restr0.069
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_gen_planes_other0.003
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6724
Nucleic Acid Atoms
Solvent Atoms902
Heterogen Atoms205

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
CNSphasing