Mass: 47761.629 Da / Num. of mol.: 1 / Fragment: RESIDUES 1-418 Source method: isolated from a genetically manipulated source Source: (gene. exp.) DROSOPHILA MELANOGASTER (fruit fly) / Cell line (production host): High Five / Production host: TRICHOPLUSIA NI (cabbage looper) / References: UniProt: Q24572
Mass: 18.015 Da / Num. of mol.: 144 / Source method: isolated from a natural source / Formula: H2O
Sequence details
STARTING MATERIAL FOR CRYSTALLIZATION INCLUDED RESIDUES 64-359 OF SU(Z)12 BEFORE PROTEOLYSIS BUT ...STARTING MATERIAL FOR CRYSTALLIZATION INCLUDED RESIDUES 64-359 OF SU(Z)12 BEFORE PROTEOLYSIS BUT PROTEIN WAS TREATED WITH 0.01 PERCENT SUBTILISIN PRIOR TO CRYSTALLIZATION. THUS MOST OF SUZ12 IS NOT PRESENT IN THE CRYSTAL STRUCTURE.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.33 Å3/Da / Density % sol: 46.3 % / Description: NONE
Crystal grow
Details: 100 MM POTASSIUM ACETATE, 2.1 M AMMONIUM SULFATE.
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 15, 2008
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.00069 Å / Relative weight: 1
Reflection
Resolution: 2.3→25 Å / Num. obs: 20984 / % possible obs: 99.2 % / Observed criterion σ(I): -3 / Redundancy: 15.6 % / Biso Wilson estimate: 40.04 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 43.3
Reflection shell
Resolution: 2.3→2.38 Å / Redundancy: 12.4 % / Rmerge(I) obs: 0.34 / Mean I/σ(I) obs: 6.2 / % possible all: 92
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Processing
Software
Name
Version
Classification
BUSTER
2.8.0
refinement
XDS
datareduction
XDS
datascaling
PHASER
phasing
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→24.58 Å / Cor.coef. Fo:Fc: 0.9498 / Cor.coef. Fo:Fc free: 0.9431 / SU R Cruickshank DPI: 0.253 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.265 / SU Rfree Blow DPI: 0.18 / SU Rfree Cruickshank DPI: 0.179 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1985
1073
5.11 %
RANDOM
Rwork
0.1735
-
-
-
obs
0.1748
20982
99.34 %
-
Displacement parameters
Biso mean: 33.49 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.6104 Å2
0 Å2
0 Å2
2-
-
0.5477 Å2
0 Å2
3-
-
-
-1.1581 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→24.58 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3072
0
15
144
3231
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.009
3167
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.11
4327
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1417
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
88
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
449
HARMONIC
5
X-RAY DIFFRACTION
t_it
3167
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.79
X-RAY DIFFRACTION
t_other_torsion
2.74
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
418
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
1
HARMONIC
1
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
3564
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.3→2.41 Å / Total num. of bins used: 11
Rfactor
Num. reflection
% reflection
Rfree
0.2182
152
5.76 %
Rwork
0.189
2485
-
all
0.1906
2637
-
obs
-
-
99.34 %
+
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