Mass: 18.015 Da / Num. of mol.: 17 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.17 Å3/Da / Density % sol: 47.59 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 10 mg/ml protein 0.1 M Mes 10% Dioxane 1.6 M ammonium sulfate , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution: 1.86→1.94 Å / Redundancy: 6.9 % / Rmerge(I) obs: 0.197 / Mean I/σ(I) obs: 7.8 / % possible all: 83.9
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Processing
Software
Name
Classification
SHELX
modelbuilding
SHELXL-97
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
SOLVE
phasing
RESOLVE
phasing
Refinement
Method to determine structure: AB INITIO / Resolution: 1.87→20 Å / Num. parameters: 15692 / Num. restraintsaints: 16007 / Cross valid method: FREE R / σ(F): 4 / Stereochemistry target values: ENGH AND HUBER Details: Crystal is twinned, with BASF refined to 0.535 in ShelX h,-k,-l
Rfactor
Num. reflection
% reflection
Selection details
Rwork
0.17
-
-
-
all
0.1746
42952
-
-
obs
-
42952
98.18 %
-
Rfree
-
-
-
RANDOM
Displacement parameters
Biso mean: 35.3 Å2
Refine analyze
Num. disordered residues: 0 / Occupancy sum hydrogen: 0 / Occupancy sum non hydrogen: 3922
Refinement step
Cycle: LAST / Resolution: 1.87→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3898
0
5
17
3920
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
s_bond_d
0.007
X-RAY DIFFRACTION
s_angle_d
0.026
X-RAY DIFFRACTION
s_similar_dist
0
X-RAY DIFFRACTION
s_from_restr_planes
0.0288
X-RAY DIFFRACTION
s_zero_chiral_vol
0.036
X-RAY DIFFRACTION
s_non_zero_chiral_vol
0.043
X-RAY DIFFRACTION
s_anti_bump_dis_restr
0.02
X-RAY DIFFRACTION
s_rigid_bond_adp_cmpnt
0
X-RAY DIFFRACTION
s_similar_adp_cmpnt
0.111
X-RAY DIFFRACTION
s_approx_iso_adps
0
LS refinement shell
Resolution: 1.87→1.871 Å /
Rfactor
% reflection
Rwork
0.208
-
obs
-
82.8 %
+
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