X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
172.0 M AMMONIUM SULPHATE, 2% PEG 400, 0.1M NAHEPES PH 6.8
Crystal Properties
Matthews coefficientSolvent content
3.6267

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 141.3α = 90
b = 141.3β = 90
c = 141.3γ = 90
Symmetry
Space GroupI 4 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-03-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM14ESRFBM14

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
13.128.999.70.0847.8235108-2.3
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)
13.13.271000.321.7

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 DIFFRACTIONMADTHROUGHOUT3.28303941394171399.70.220.220.2180.247RANDOM
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]
RMS Deviations
KeyRefinement Restraint Deviation
t_dihedral_angle_d20.71
t_it1.268
t_angle_deg0.667
t_nbd0.032
t_gen_planes0.013
t_trig_c_planes0.007
t_bond_d0.006
t_incorr_chiral_ct
t_pseud_angle
t_omega_torsion
RMS Deviations
KeyRefinement Restraint Deviation
t_dihedral_angle_d20.71
t_it1.268
t_angle_deg0.667
t_nbd0.032
t_gen_planes0.013
t_trig_c_planes0.007
t_bond_d0.006
t_incorr_chiral_ct
t_pseud_angle
t_omega_torsion
t_other_torsion
t_improper_torsion
t_chiral_improper_torsion
t_sum_occupancies
t_utility_distance
t_utility_angle
t_utility_torsion
t_ideal_dist_contact
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1059
Nucleic Acid Atoms
Solvent Atoms4
Heterogen Atoms6

Software

Software
Software NamePurpose
XFITmodel building
SCALAdata scaling
RANTANphasing
SHARPphasing
SOLOMONphasing
XFITphasing
TNTrefinement