X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ZIN 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529326.5% (w/v) polyethylene glycol 4000, 150mM magnesium acetate, 100mM sodium cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2846.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.089α = 90
b = 75.36β = 89.996
c = 81.982γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2702013-07-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPAL/PLS BEAMLINE 7A (6B, 6C1)0.9793PAL/PLS7A (6B, 6C1)

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.6781.9897.65067449458
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.681.7495.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1ZIN1.67504837946923251696.990.178680.176280.22327RANDOM26.64
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]
-1.35-0.46-1.032.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.936
r_dihedral_angle_4_deg15.852
r_dihedral_angle_3_deg13.4
r_long_range_B_refined7.495
r_long_range_B_other7.398
r_dihedral_angle_1_deg6.081
r_scangle_other4.171
r_scbond_it2.748
r_scbond_other2.747
r_angle_refined_deg2.199
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.936
r_dihedral_angle_4_deg15.852
r_dihedral_angle_3_deg13.4
r_long_range_B_refined7.495
r_long_range_B_other7.398
r_dihedral_angle_1_deg6.081
r_scangle_other4.171
r_scbond_it2.748
r_scbond_other2.747
r_angle_refined_deg2.199
r_mcangle_it2.136
r_mcangle_other2.136
r_mcbond_it1.463
r_mcbond_other1.462
r_angle_other_deg0.946
r_chiral_restr0.121
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3393
Nucleic Acid Atoms
Solvent Atoms401
Heterogen Atoms118

Software

Software
Software NamePurpose
HKL-2000data collection
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling